About Us

Committed to improving research and development productivity for organizations around the world through better science and technology.

Webinar Archive

Unable to attend a live webinar? Download recordings of webinars from our archives.

Pipeline Pilot, the Accelrys Enterprise Platform, and its Collections

What’s New for Administrators in Accelrys Enterprise Platform v9.0

The recently released, Accelrys Enterprise Platform v9.0 includes several requested security and administration features that enhance the Platform’s ability to integrate to your enterprise IT environment. This session will explore new features including:

  • Kerberos authentication capabilities on Linux and Windows
  • SAML-enabled SOAP services
  • An extensible security model
  • Improvements to the Administration Portal

Request the "What’s New for Administrators in Accelrys Enterprise Platform v9.0 " Webinar Recording

Discover New Lead Compounds 10x Faster - High Content Screening

Join us to hear a case study about a breakthrough discovery using a new drug screening platform for High Content Screening. Learn how Dr. Ross Paveley and his team from the London School of Hygiene and Tropical Medicine are using this platform for research on Schistosomiasis, a neglected disease affecting hundreds of millions of people worldwide. The Schistosomiasis project resulted in the first automated high-throughput whole organism screening platform for schistosomicidal activity.

Learn how to:

  • Use Bright-Field Imaging for High-Content Screening
  • Screen Large Compound Collections Against Whole Organisms or Cells
  • Evaluate detailed morphological changes in cells or whole organisms without fluorescent probes or tranfectants

You’ll also learn how this new drug screening platform technology can:

  • Be readily adapted for all types of whole cell or organism based screens
  • Help researchers with limited development or IT skills to design and extend their own robotic, integrated, high throughput screening system
  • Use automated image capture and analysis of drug efficacy
  • Allow an integrated assessment of both motility (based on time lapsed imaging) with morphological phenotype (based on statistical prediction models such as Bayesian learning)

Request the "Discover New Lead Compounds 10x Faster - High Content Screening" Webinar Recording

Image Management and Analysis for Translational Research: Making Informed Decisions Faster

Life sciences organizations increasingly rely on translational research to more rapidly verify the safety and efficacy of drug candidates. A critical component in the advancement of translational research is the integration of clinical and pre-clinical data for the development of companion diagnostics and imaging biomarkers. The management of clinical and pre-clinical data is often highly manual, labor intensive and error prone. The disparate applications, image formats, and silos of information create challenges for research organizations and their partners.

In this webinar, Accelrys and IBM will discuss their unique solution for translational image informatics that dramatically streamlines the conventional process for how images, data and analysis are delivered, processed and shared throughout the life cycle of a study. The solution from IBM and Accelrys enables complete image management and analysis for clinical and pre-clinical research. It empowers scientists to apply clinical insight to research activities more rapidly, at lower costs and with increased quality.

Request the "Image Management and Analysis for Translational Research: Making Informed Decisions Faster" Webinar Recording

Aggregating Disparate Clinical Data using Pipeline Pilot and Accelrys Enterprise Platform

Clinical studies in Oracle Clinical differ wildly. Each study has its own schema and each schema differs from others – the names of the reporting views and the column names are not consistent thus are not consistent between studies. As a result, it is not possible to build a single visualization solution that can be applied directly to all the studies in Oracle Clinical. This webinar will cover how the team at Pfizer used Pipeline Pilot to standardize the trial data to support their need for a single and consistent visualization.

Request the "Aggregating Disparate Clinical Data using Pipeline Pilot and Accelrys Enterprise Platform" Webinar Recording

What's New in Accelrys Pipeline Pilot Statistics and Data Modeling

As Accelrys Pipeline Pilot evolves, we continue to add new statistical capabilities and enhance existing ones. Join us for this presentation as Dana Honeycutt, Principal Scientist at Accelrys, discusses and demonstrates some notable recent and in-progress additions. The topics covered include:

  • Robust dose-response curve fitting
  • Statistical experimental design
  • Use of recursive partitioning trees for QSAR-type modeling of continuous data
  • Self-validating learner components

The last item emphasizes an ongoing theme in Pipeline Pilot Data Modeling that validation should be a key component of any model building effort.

Request the "What's New in Accelrys Pipeline Pilot Statistics and Data Modeling" Webinar Recording

How Sanofi is using Microsoft SharePoint with Accelrys Solutions to Improve Collaboration

In this webinar, Sanofi and Microsoft discuss the efficacy of Accelrys solutions in bringing chemical structure displays into SharePoint and in providing an alternative way to add charting, reporting, database connection and custom workflow management features with no need for multiple SharePoint components or costly ad hoc development efforts.

Request the "How Sanofi is using Microsoft SharePoint with Accelrys Solutions to Improve Collaboration" Webinar Recording

Informatics-led Literature Service: Keeping up with the Data Deluge

With over 400 brands focused on health and well being, Unilever scientists require quick access to published data to develop better, faster innovations. Unilever has thousands of researchers and scientists that regularly search the PubMed database for references, abstracts and articles on life sciences and biomedical topics. However, with over 1,000,000 new publications appearing in 40,000 PubMed journals in 2011 and the number of papers published each year rising exponentially, this can prove to be a time consuming and cumbersome task.

Learn how Unilever developed a solution to:

  • Rapidly determine which of the PubMed journals and articles were of interest to each unique researcher
  • Keep on top of the vast amount of data without requiring hours of searching, allowing scientists to focus on science
  • Proactively deliver literature of interest in an easily digestible format
  • Continually refine and improve the results delivered

This webinar will provide an overview of Unilever's Informatics-Led Literature Service, from the set up and defining of areas of interest, to the intelligent training of the model, to the automatic results delivered.

Request the "Informatics-led Literature Service: Keeping up with the Data Deluge" Webinar Recording

The New Thomson Reuters Cortellis Collection for Accelrys

Improved knowledge creation, better decisions, faster “aha!” moments— All this is possible because the Thomson Reuters Cortellis™ for Informatics targets API is now integrated into the Accelrys Enterprise Platform, specifically Pipeline Pilot. Expertly curated targets information, drawn from sources such as Thomson Reuters IntegritySM and MetaCore™ from GeneGo, a Thomson Reuters business, can be accessed through Accelrys’ software, including Pipeline Pilot, Accelrys Electronic Lab Notebook and Isentris.

This webinar describes and demonstrates how the integration of target content from Thomson Reuters into Accelrys’ Pipeline Pilot can benefit you. Leveraging Cortellis content through Pipeline Pilot and other Accelrys applications means faster and better decisions, more rapid results and fewer project delays in pharma and biotech research.

Download Presentation Slides for "The New Thomson Reuters Cortellis Collection for Accelrys"

What’s New in Pipeline Pilot 8.5 Collection Update 1?

Collection Update 1 for Pipeline Pilot 8.5 includes key new features for the Pipeline Pilot Client, as well as the Imaging, Next Gen Sequencing, Chemistry, Documents and Text, and Statistics and Modeling collections. An exciting new feature for the Pipeline Pilot Client is Protocol Comparison – the ability to compare protocols, or versions of protocols, allowing you to see and resolve differences between them.

Request the "What’s New in Pipeline Pilot 8.5 Collection Update 1?" Webinar Recording

Best Practices in Pipeline Pilot Protocol Development and Deployment

Pipeline Pilot provides users the ability to standardize, automate, and deploy best practice processes within their organizations. Using capabilities such as Design Mode, protocol versioning, validation, and the newly released Protocol Comparison feature, scientific developers can create, edit and deploy protocols. Protocols can be made available in a wide variety of end-user clients and programmatic interfaces. In many respects, these capabilities match processes and practices used by software engineers for developing their software applications.

Join us for this webinar as we cover best practices for Pipeline Pilot protocol authors including creating, maintaining, updating and deploying protocols within your organization.

Request the "Best Practices in Pipeline Pilot Protocol Development and Deployment" Webinar Recording

What's New in Pipeline Pilot 8.0?

Through the introduction of a range of new functionality, Pipeline Pilot 8.0 improves the speed and quality of scientific innovation, meets the security and scalability needs of the enterprise, and enables superior collaboration for research teams.

Join us for this overview session to learn how:

  • The new Design Mode and Data Watch Windows make it faster and easier to build and debug protocols.
  • Many new enhancements to the Imaging, Chemistry and Statistics Collections will provide deeper and more comprehensive scientific capabilities. We will go in-depth into these Collections in future webinars.
  • Extended platform support, database management, server load monitoring and the ability to set access permissions at the folder level or user role enable Pipeline Pilot to meet the security and scalability needs of your scientific and IT communities.
  • Enhanced integration with SharePoint Server 2007 and new Reporting Collection capabilities will help you and your teams communicate quickly and effectively.

Each of these topics will be discussed in-depth in future webinars. This session is intended to be an overview of new features found in the latest release of Pipeline Pilot.

Request the "What's new in Pipeline Pilot 8.0" webinar recording

Population Pharmacokinetics with Pipeline Pilot

Population pharmacokinetics is the study of the sources and correlates of variability in drug concentrations among individuals who are the target patient population receiving clinically relevant doses of a drug of interest. When clinical trials run for many years, it becomes difficult to prepare and aggregate incompatible datasets. Using the disparate population pharmacokinetics application software and gathering their results in a compelling way to take better decisions is another key challenge. Pipeline Pilot is a scientifically intelligent implementation of a workflow technology known as data pipelining. It allows scientists to construct and execute workflows using components that encapsulate many algorithms. This flexible visual programming language captures and deploys your best-practice processes. This webinar will highlight the population pharmacokinetics tools and protocols within Pipeline Pilot for incompatible data aggregation and preparation, disparate application software automation and interactive reports deployment.

Request the "Population Pharmacokinetics with Pipeline Pilot" Webinar Recording

Creating Competitive Advantage: Scientifically Enabling SharePoint with Pipeline Pilot

This seminar series will help Scientists, R&D Management and IT professionals better understand how Pipeline Pilot from Accelrys and Microsoft SharePoint are being used to streamline operations, increase productivity, and eliminate silos of scientific data in order to facilitate collaboration with both internal and external partners.

Request the "Creating Competitive Advantage: Scientifically Enabling SharePoint with Pipeline Pilot" Webinar Recording

Chemical Text Mining: Find Chemicals in Text using the ChemMining Collection for Pipeline Pilot™

Learn how you can mine patents, full text articles, journal abstracts, and internal document repositories to uncover context-specific data about chemical structures of interest. These resources contain highly-valuable information regarding chemical entities and related terms and concepts. However, unlocking the value is often difficult due to the amount of information available, as well as the complexities and subtleties of extracting information in an automated process. The ChemMining Collection can help you extract knowledge, save time, and avoid duplication of research efforts.

Request the "Chemical Text Mining" Webinar Recording

Accelerating Discovery and Development Research -
Scientific Data Integration and Dashboards

Improve your scientific and business decisions by visually building workflows that analyze diverse data sources and produce interactive reports. This webinar series demonstrates how to integrate chemistry, sequence, imaging, and text data within a powerful analytical environment. Examples include drug pipeline status reports, biological assay data analyses, and business analytics applications, demonstrating how to efficiently meet your scientific and business objectives.

Request the "Accelerating Discovery and Development Research -
Scientific Data Integration and Dashboards" Webinar Recording

High Content Image and Data Analysis with Pipeline Pilot

This session will focus on how the Pipeline Pilot platform can be used in the high content laboratory. We will show both modular, streamlined data analysis methodologies, and sophisticated image processing capabilities that can be deployed using this platform. The Pipeline Pilot Plate Data Analytics, Imaging, Reporting and Data Modeling component collections provide the tools and the Pipeline Pilot environment provides an ideal framework for working with large volumes of multi-parametric data, images and meta-data. Deployment of these tools will be highlighted in a demonstration of the High Content Screening Workbench, a reference implementation for analysis of multi-parametric image based assay data.

A case study on the use of Pipeline Pilot for advanced high content analysis in nuclear receptor sensitivity will be presented by Baylor College of Medicine.

High Content Image and Data Analysis with Pipeline Pilot

Enhancing Your High Content Analysis Workflows
(three-part webinar series)

Improve the way you work with your High Content Analysis Data by visually building workflows that analyze your data sources and produce interactive reports. This webinar series will demonstrate several applications of Pipeline Pilot for images and associated data. You'll learn how you can validate data and reduce result variability with an automated and uniform application of business rules, build customized interfaces and drill down to raw image data, and make QC decisions with greater confidence.

Request the "Enhancing Your High Content Analysis Workflows" Webinar Recordings

Enhance Your Image Processing and Analysis—Introducing the Advanced Imaging Collection for Pipeline Pilot

Enhance your image processing and analysis with the Advanced Imaging Collection for Pipeline Pilot, which delivers new tools for learning and clustering, manipulating multidimensional image sets, and enhancing data processing of large image sets. Learn how you can put these new tools to use by viewing two webinars that demonstrate several applications of Pipeline Pilot for the processing of images and associated data. The recordings include:

  • Using Visual Programming for Advanced Image Processing
  • Advanced Tools for Image Data Management and High Content Analysis Data Interaction

Request the "Enhance Your Image Processing and Analysis—Introducing the Advanced Imaging Collection" Webinar Recording

Achieve New Freedom in Your Image Processing & Reporting:
Introduction to the Pipeline Pilot Imaging Collection

Learn how you can easily create and automate customized imaging workflows and unite image, numeric, chemical and textual data with the Imaging Component Collection, available for use with Pipeline Pilot 6.0. By integrating image data with numerical, chemical, graphical and textual data in a unified computing framework, the Imaging Collection makes it easy for you to make the most of all your data. This webinar introduced the data structure and processing approach for images in Pipeline Pilot. This session presented an imaging use-case, highlighting an integrated system for sample annotation, quality control, data analysis, reporting and publishing as it applies to High Content Screening. However, the Imaging Collection provides powerful image handling and analysis tools for diverse types of imaging analyses used in a variety of industries, making this webinar recording useful for anyone interested in fast, scalable, and customizable image processing and reporting functionality.

Request the "Achieve New Freedom in Your Image Processing & Reporting" Webinar Recording

Pipeline Pilot & Tripos Webinar: Building Powerful Workflows by Integrating Best-of-Breed Science

Learn how you can easily integrate software applications from different vendors or tools developed in-house— thereby creating an integrated environment that increases efficiency and makes it possible to address ever more complex problems. This webinar presented an advanced integration environment— Pipeline Pilot—and its deployment through a common and intuitive user interface. The speakers showed the development of novel chemistry methods using the Pipeline Pilot Molecular Toolkit, and inclusion of partners components (such as those from Tripos) in powerful workflows.

Request the "Pipeline Pilot & Tripos" Webinar Recording

Accelrys Electronic Lab Notebook, Electronic Laboratory Notebook

Reducing Cycle Times and Improving Capacity Management for In Vivo Preclinical Studies

Sabine Schefzick, Ph.D., Product Marketing Manager
Fred Coughlin, Ph.D., Field Application Engineer
Sean O’Hare, Ph.D., Sr. Field Application Scientist

Preclinical pharmacology groups have a unique opportunity to support the combined management of information and tasks associated with in vivo pharmacology studies. Join Accelrys for a complimentary webinar to learn how you can reduce cycle times and optimize capacity management for in vivo pharmacology projects through improved data management, access and workflow orchestration.

Request the "Reducing Cycle Times and Improving Capacity Management for In Vivo Preclinical Studies" Webinar Recording

Agile to Compliant use of an ELN in R&D Labs

Deqi Chen, Ph.D., Principal Field Application Scientist at Accelrys
Dominic John, Ph.D., Product Marketing Director at Accelrys
This webinar focuses on three different ways for deploying templates to different scientists from a keep it simple paper on glass approach to lock-down forms for method and procedure execution for different scientific disciplines. Attendees will see three key demonstrations including:

  • Simple drag and drop templates for freeform notebooking
  • Domain specific templates for entering rapid, consistent and accurate documentation
  • Procedure driven templates that walk scientists through set sequences of events with alerts and business rules for compliant processes and documentation

Request the "Agile to Compliant use of an ELN in R&D Labs" Webinar Recording

Get Started with an Electronic Lab Notebook in 60 Seconds

Dominic John, Ph.D., Product Marketing Director at Accelrys
Paper lab notebooks create significant challenges for scientists to efficiently document, share and re-use scientific information within project groups. Electronic Lab Notebooks (ELN) solve these challenges by enabling scientists to rapidly document and securely store their experiments while working in an electronic environment. Through a central and shared ELN, scientists can easily share experiment methods and results with colleagues and improve collaboration by supporting the flow and exchange of information. As a result, the ELN enables scientists and researchers to spend less time in their notebook, work more efficiently together, and avoid re-invention and repeat experimentation.

Listen to this webinar to learn:

  • Best practices for selecting and deploying the right ELN
  • The role and value of an ELN for research

Request the "Get Started with an Electronic Lab Notebook in 60 Seconds" Webinar Recording

Lab Manager Presents - Next-Generation Electronic Lab Notebooks

Francois Beillouin, Agilent Technologies
Dominic John, Accelrys
Thomas Schmidt, Waters Corporation

ELNs are literal replacements for the bound paper notebooks traditionally used by lab personnel. They hold specific experimental data that reflect minute-by-minute, documentable lab activities. ELNs can prove to be very useful to help design experiments, document and archive all data, share data with colleagues anywhere in the world, meet regulatory audits, and provide a legal basis for generating intellectual property.

Our panel of experts will talk about the next-generation of ELNs and their dynamic features, serving various applications in the organization. They will also outline a successful implementation strategy, addressing issues such as the relationship between the ELN and other laboratory information systems, the functionalities needed to support different scientific disciplines and the organizational needs related to knowledge management and financial investment.

As an Attendee You Will Learn:

  • What an ELN can do
  • How it can benefit your lab
  • How to choose the right supplier
  • How to effectively implement it

Watch Now

Achieving Superior Sample Management and Analysis

Disconnected informatics point solutions drive inefficiencies in the lab- to-plant product lifecycle. Integrated and convergent informatics systems accelerate experiment and sample cycle times, reduce experimentation and optimize scientific workflows to improve scientific innovation and productivity. By connecting scientists, information, instruments and software, these convergent systems help scientists execute projects, studies, experiments and sample analysis more efficiently.

What you'll learn in this webinar:

The latest scientific informatics environments from Accelrys and Thermo Fisher Scientific improve scientific innovation, productivity and collaboration by improving efficiency in:

  • Capturing raw data, sample information and
    experimental results
  • Searching, browsing, analyzing and reporting
    experimental information
  • Orchestrating and exchanging information between
    existing systems

Request the "Achieving Superior Sample Management and Analysis" Webinar Recording

Simplify and Accelerate Formulation Development with an Electronic Lab Notebook

In the drive to bring superior, cost-effective products to market faster, today's formulators are under intense pressure to quickly design, analyze and scale-up experiments. Learn how you can simplify and accelerate formulation development using the Accelrys ELN, as well as improve data consistency, collaboration and reporting.

In this webinar, we'll demonstrate how Accelrys Electronic Lab Notebook can help you

  • Minimize paperwork and data transcription errors
  • Easily find, re-use and share knowledge
  • Improve collaboration with analytical and process teams

Request the "Simplify and Accelerate Formulation Development with an Electronic Lab Notebook" Webinar Recording

C&EN Webinars Presents - Driving End-to-End Drug Development through an Electronic Lab Notebook

Joel Hanson, Global Head, Research IT, Johnson & Johnson Pharmaceutical R&D

Cutting and pasting print-outs into a paper lab notebook can consume up to 25% of a scientist's workday, reducing the time left for science. Eliminating scissors and glue is reason enough for equipping scientists with an electronic lab notebook (ELN), however, the true value of the ELN extends far beyond replacing paper. In this webinar, Johnson & Johnson describe how they implemented an ELN in their large and small molecule API, and their drug product and analytical groups, and how these teams are working together more efficiently and productively as a result.

Request the "Driving End-to-End Drug Development through an Electronic Lab Notebook" Webinar Recording

C&EN Webinars Presents - Bringing the Electronic Lab Notebook to Life for Analytical Scientists

Stan Piper, Principal Scientist, eLN Business Lead, Pfizer Global R&D

With scientists often challenged by paper documentation, tedious error-prone manual processes and massive volumes of information, electronic lab notebook adoption is taking the scientific community by storm. The Pfizer electronic lab notebook (eLN) project was launched in the Pharmaceutical Sciences division in 2006 and the eLN is now used by hundreds of scientists in multiple locations. In this webinar, Pfizer shares their experience in selecting and implementing an eLN for use by analytical chemists in both regulated and non-regulated laboratory environments.

Request the "Bringing the Electronic Lab Notebook to Life for Analytical Scientists" Webinar Recording

Enhancing Productivity by Utilizing Pipeline Pilot Capabilities in the ELN

The Accelrys electronic lab notebook (ELN) now enables access to Pipeline Pilot, offering scientists capabilities that accelerate experiment design, execution and analysis from within the ELN.  In this webinar we'll take a closer look at how Accelrys Electronic Lab Notebook and Pipeline Pilot work together to enhance productivity for scientists. We'll show you how Pipeline Pilot's library of re-usable scientific components can help you

  • Rapidly deliver new capabilities to scientists using GUI development tools
  • Exploit experiment design, analysis and reporting functions in the ELN to improve productivity
  • Gain new insights into experiments through scientific analytics

Request the "Enhancing Productivity by Utilizing Pipeline Pilot Capabilities in the ELN" Webinar Recording

Accelerate Your Process Chemistry with an ELN

Learn how ELNs can help process chemists deliver cost-effective, high-yield processes with minimal environmental impact. In this webinar we'll demonstrate how Accelrys Electronic Lab Notebook can help you

  • Accelerate and optimize synthetic route selection
  • Reduce the number of experiment cycles
  • Speed scale-up processes to glass, pilot and manufacturing plants
  • Easily find, re-use and share process knowledge

Request the "Accelerate Your Process Chemistry with an ELN" Webinar Recording

Five Ways to Accelerate Drug Development with an ELN

Learn how the Accelrys ELN enables drug development teams to increase operational agility. In this webinar we’ll show you how an ELN can help you

  • Increase efficiency by eliminating tedious, error-prone processes
  • Improve collaboration between analytical, process and formulations teams
  • Simplify compliance using standardized processes

And two more you'll learn about during our webinar!

Request the "Five Ways to Accelerate Drug Development with an ELN" Webinar Recording

Getting more out of an ELN with Pipeline Pilot and Isentris

The latest release of the Accelrys ELN includes powerful new capabilities to accelerate experiment design, execution and analysis of experiments. In this webinar we'll demonstrate how Accelrys Electronic Lab Notebook

  • Integrates with Pipeline Pilot, improving data analytics and reporting
  • Connects with Isentris, enabling cross-experiment data access to enhance and speed decisions
  • Simplifies and automates formulations development to improve consistency and design of experiments
  • Enables collaborative workflow in R&D

Request the "Getting more out of an ELN with Pipeline Pilot and Isentris" Webinar Recording

Empower Your Analytical Lab with an ELN

Learn how the Accelrys ELN can improve your personal productivity and ability to collaborate with others. In this webinar we'll demonstrate how an ELN can help you

  • Save time, reduce mistakes and ease compliance burdens
  • Integrate with balances, instruments and systems
  • Easily plan, execute and report experiments
  • Quickly find and share information

Request the "Empower Your Analytical Lab with an ELN" Webinar Recording

Materials Modeling and Simulation

Unleash the Power of Materials Studio 6.1

Materials Studio is now integrated with Accelrys’ open, scalable, and scientifically aware platform, making it the industry’s most compelling value in materials modeling and simulation. Discover how to encapsulate and automate best practices in reusable “protocols” using Pipeline Pilot, then deploy computational science to the global enterprise through the Accelrys Enterprise Platform.

Learn how to:

  • Link multiple methods, algorithms, differing scientific approaches, and data sources - from public domain to corporate, institute or private sources
  • Automate standard procedures or property calculations
  • Research environmental fate and degradation impact of molecules or polymers you're designing
  • Use diverse algorithms which can become self-documenting

Request the "Unleash the Power of Materials Studio 6.1" Webinar Recording

Engineering New Materials with Nano-Science

Research suggests that at least 20% of all product innovation is based on the introduction of new and innovative materials. The performance and properties of composites, alloys, polymers, glass, and every other material is governed by molecular structures and interactions – yet few engineers recognize how they can improve materials performance by manipulating and adjusting matter at the atomistic level.

This webinar will explore the application of modeling and simulation to evaluate and improve the mechanical, thermal, electrical, and other properties of materials.

You’ll learn about:

  • Overview of quantum, atomistic, and mesoscale methods for materials modeling
  • Evaluating mechanical, electrical, and thermal properties of engineering materials using modeling
  • Use of "virtual screening" methods to explore a materials design space and guide experimentation
  • Automating calculations
  • Storing, documenting, and re-using simulation results

Request the "Engineering New Materials with Nano-Science" Webinar Recording

Characterizing and Analyzing Materials with Spectra

Spectral analysis, whether Raman, infra-red, UV-visible, NMR, or X-ray - is widely used in the characterization and analysis of materials and chemicals. Spectra allow us to verify that we have made the material we intended to; they enable us to assess the purity of materials we have synthesized; and spectra help us to understand the ingredients and performance of formulations. Spectral analysis is an important tool for companies who rely on materials innovation to differentiate themselves, but working with and interpreting spectral data can be complex and tedious.

This webinar will explore the application of modeling and simulation to working with and understanding spectral data.

You’ll learn about:

  • Automating spectral data manipulation (e.g. background subtraction & peak identification)
  • Structure prediction from experimental data
  • Predicting spectra for a series of alternative molecules
  • Identifying materials in complex reactions
  • Combining experimental and predicted spectra

Request the "Characterizing and Analyzing Materials with Spectra" Webinar Recording

The How and Why of Materials Degradation

Materials are at the core of every product, and their ability to last in real-world applications is governed by chemical reactions with their environment and other materials. Chemical reactions govern the complete lifecycle of materials from production to disposal, and are the root cause of materials breakdown in every case. Yet the reasons why these reactions take place and how they affect the performance of materials are often misunderstood.

This webinar will explore reactions as the mechanism of material degradation in process and production chemistry and show how modeling and simulation can help scientists and engineers to understand and predict materials performance in their true application environments.

You’ll learn about:

  • Evaluating reaction energy
  • Determining thermodynamic balance
  • Predicting heat capacity, spectral characteristics, and other properties
  • Automating calculations
  • Storing, documenting, and re-using simulation results

Request the "How and Why of Materials Degradation" Webinar Recording

How Molecular Modeling & Simulation Guided the Development of Graphene from the Nobel Prize to Industrial Applications

This webinar will show how theory, modeling and simulations helped to design experiments that confirmed theoretical predictions and accelerated graphene's development, and how it can be used now to investigate the effect of defects and impurities on the properties of graphene produced in real manufacturing environments.  Watch to discover how the lessons learned in developing graphene can be applied to improving the properties and performance of any material.

Request the "How Molecular Modeling & Simulation Guided the Development of Graphene from the Nobel Prize to Industrial Applications" Webinar Recording

What's New in Materials Studio 6.0

Materials Studio 6.0 includes a host of new capabilities that enhance the ability of materials scientists to predict properties and perform virtual screening of candidate material variations. Join Dr. Stephen Todd of Accelrys as he talks about the new product capabilities included in the recently released Materials Studio 6.0. Benefits of the new release capabilities include:

  • Faster & more accurate property prediction for metals, organics, rare earth & magnetic materials
  • Wider range of properties prediction for salts, crystals, polymers, metal oxides, electronics & semiconductor materials
  • Improved graphics performance for better user experience
  • Introduction of new DFTB+ module that combines the accuracy of quantum methods with the speed of atomistic methodologies to enable the study of larger, more realistic structures

Request the "What's New in Materials Studio 6.0" Webinar Recording

C&EN Webinars Presents: Application of Modeling and Simulation to Nanotechnology

Nanotechnology and nanomaterials are hot topics in materials science. Simply defined, nanotechnology is the study of manipulating matter on an atomic and molecular scale to develop materials, devices and other structures at a scale of 1 to 100 nanometers. A recent European Seventh Framework Programme (FP7) project called “NanoInterface” evaluated the use of modeling and simulation, in conjunction with experimental data, to understand interfacial behaviour of metal-oxide-polymer interfaces for nanoelectronic devices. Accelrys participated in this project with a view to developing tools for simulating the interfacial properties, properties of the bulk network polymer, storing the data and deploying the tools through a simplified web interface. In this presentation, Dr. Stephen Todd of Accelrys will talk about the work done to support this project and demonstrate the resulting simplified interface and associated reporting tools.

Topics Covered/What Participants Will Learn:

  • How modeling and simulation methods and procedures can be easily deployed to non-experts
  • How scientists can use computational science in the development of nanomaterials and devices today
  • Recent advances in simulation technology that support even more advanced nanomaterials modeling

Request the "C&EN Webinars Presents: Application of Modeling and Simulation to Nanotechnology" Webinar Recording

Materials Modeling & Simulation for Automotive Research & Development

Join us as we take a look into the Automotive Industry and how Molecular  modeling and informatics tools are aiding in the research and development of new and renewable automotive materials.

The best companies are driven by new ideas and the automotive industry is no exception. Auto makers are beginning to think like tech companies in that keeping up with customer demands requires constant innovation. It is now well accepted that computer modeling and simulation at multi-scale levels offers substantial opportunities for scientific and engineering breakthroughs that cannot otherwise be realized using laboratory experiments, observations, or statistical data analysis alone.

In this webinar, we will discuss how molecular modeling and simulation is becoming an indispensable tool in the arsenal needed to address many energy, sustainability and environmental problems that auto makers and companies across all industries face. Learn how understanding the molecular processes in next-generation fuel cells and battery technologies will play an important role in the design of new approaches for future alternative energy production and use. We’ll also discuss cutting-edge modeling and simulation methods and how they’re addressing scientific questions relevant to dynamic and reactive chemical processes such as catalysis, hydrogen storage and materials performance enhancements.   

Request the "Materials Modeling & Simulation for Automotive Research & Development" Webinar Recording

In this webinar Accelrys Principle Scientist, Michael Doyle, discusses Modeling and Informatics tools and how they aid in the manufacturing development of pharmaceutical materials while offering the potential to directly improve the drug development process. Learn about the benefits of Modeling & Informatics for:

  • Increased knowledge of drug materials to increase confidence in drug performance and reduce overall development risk
  • Streamlining of pharmaceutical formulation and development efforts by early characterization of drug materials to avoid potential pitfalls and dead ends
  • Early insights into likely stability of specific drug forms supporting selection of preferred formulations in development
  • Leveraging available experimental data to better understand the drug at the molecular level and provide tangible opportunities to anticipate drug behavior and interactions, including understanding of the potential impact of material variability on manufacturing development efforts.

Request the "Materials Modeling & Simulation for Pharmaceutical Development" Webinar Recording

Materials Modeling and Simulation for Nanotechnology

Discover how to streamline your innovation cycle and drive better, faster results with Materials modeling and simulation for Nanotechnology. This webinar will focus on how Materials Studio is a comprehensive nano materials modeling and simulation application designed for scientists in materials R&D. 

It is in the nature of nano materials, that they are non-linear and that their properties do not reflect those of the bulk substances. In fact, their interactions can provide access to new chemistry and catalytic reactions that could not be performed at the bulk scale. Materials Studio has a number of modules specifically designed and optimized for dealing with Nano scale systems. These range from nano and amorphous material builders through to the more extensive quantum mechanical tools such as CASTEP and DMOL. These capabilities will be illustrated by reference to a number of examples that are being studied using this technology. In this webinar you will learn:

  • How to design systems faster and with more flexibility using the MS builder tools
  • Analyze systems intrinsic and extrinsic behavior using the state of the art MS simulation tools
  • Investigate the statistical significance of models and effects using the MS QSAR tools

Request the "Materials Modeling and Simulation for Nanotechnology" Webinar Recording

Investigating Optical Properties with Materials Studio 5.5

Accelrys’ George Fitzgerald explains how density functional theory (DFT) provides a widely used universal framework for calculating electronic properties. Materials Studio 5.5 extends this to optical spectra of molecules with the implementation of Time-Dependent DFT (TDDFT) in DMol3. The inherent speed of DMol3 makes it possible to predict optical spectra for molecules with even 100s of atoms in reasonable amount of CPU time. The webinar includes a brief overview of the TDDFT method with focus on the implementation in DMol3. Results for a variety of molecular systems were presented with a comparison of the various TDDFT approximations, results, and CPU requirements.

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Simulation of Laser Induced Modification of Vitreous Silica

Jim Dickinson from Corning explains femtosecond laser pulse induced structural changes in silica glass and their role in changing the refractive index of the glass have been investigated using ab initio molecular dynamics simulation. Femtosecond laser irradiation was simulated by raising the electron temperature to 25000 K and allowing the system (72 atom cell) to evolve freely for 300 fs. During the irradiation the average nearest-neighbor Si-O, Si-Si and O-O distances increase due to the weakening of bonds resulting from the thermalization of electrons. Diffusion of Si and O gives rise to a structure with 2- and 3-coordinated Si atoms in addition to non-bridging oxygens. These structural changes are almost completely recovered during post-irradiation evolution of the glass structure. However, there are persistent changes that involve the formation of three-coordinated Si atoms and non-bridging oxygens that correspond to the paramagnetic defect species of Si E' centers and non-bridging oxygen hole centers, respectively. These defects introduce energy levels within the band gap of silica glass giving rise to optical absorptions that increase the refractive index through a Kramers-Kronig mechanism.

Transient absorption in silica is thought to be due to the formation of a new SiH species (SiH*, Smith et al., Appl. Optics, v. 39, 5778). A model to explain the results involves the reaction of H2 to produce a three coordinated oxygen (SiOHSi) and a 5-coordinated Si, with four Si-O bonds and one Si-H bond. This model predicts activation energies of H2 reaction similar to experimental values and also predicts the correct trends in the changes of absorption and Raman spectra upon irradiation.

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What's New in Materials Studio 5.5

Learn about the latest version of Materials Studio, our high performance modeling and simulation software platform for chemicals and materials research. Materials Studio 5.5 enables scientists to explore design space more efficiently and effectively, in applications from alternative energy and opto-electronics to pharmaceutical development.

Materials Studio 5.5 highlights include:

  • Improve experimentation efficiency with more, accurate predictions including non-linear properties
  • Reduce project time with faster methods for screening of materials and automation of tasks
  • Save time analyzing and communicating results with new visualization features

Please fill out the form below to access the webinar recording:

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Unraveling the Secrets of Graphene by Multiscale Simulations

Graphene is one of the most exciting nano-materials at the moment from the perspective of applications based on graphene. On one hand, graphene has been predicted to be the ultimate material for the next generation of nano-electronics. On the other hand, graphene is the first truly two-dimensional material and the electrons behave as relativistic particles, even without being accelerated to the speed of light. These properties were theoretically predicted more than 60 years ago, but it has been difficult to synthesize single graphene sheets until recently.

This presentation illustrates how modern simulation methods can be used to understand the influence of defects on the properties of graphene. The first part of the presentation covers how ab-initio methods combined with thermodynamics can be used to determine which defects might occur during the synthesis and subsequent processing such as oxidation. It is also shown how electronic structure calculations can be used to characterize the influence of these defects on the electronic properties of graphene and which implications it might have for device applications.

The second part of the talk addresses how atomistic simulations can provide insight on the implications of the two-dimensionality for the stability of individual graphene sheets.

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PolyOne's Effective Use of Molecular Modeling During Nanocomposite Commercialization

PolyOne utilized Accelrys' Contract Research Services team in order to utilize their advanced molecular modeling software and expertise to solve a real life problem encountered during the commercialization of montmorillonite nanocomposites.

Hear how these two companies were able to successfully complete this project while working within the time and resource constraints of an industrial setting by leveraging advanced software and a team of flexible and knowledgeable scientists.

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Introducing the Materials Studio Collection

The Materials Studio Collection for Pipeline Pilot (MSC) is a new software solution that provides sophisticated predictive analytics for materials properties, which can be captured and automated as part of more complex workflows for exploration of materials behavior.
Join this webinar to learn more about the impact of modeling on the R&D process and how the Materials Studio Collection can help you reduce your workload and increase productivity by:

  • Creating multi-step workflows with easy graphical programming
  • Accelerating throughput by automating calculations and utilizing new parallel processing options
  • Generating reports including interactive visualization of materials
  • Deploying essential functions as web-based applications across the organization

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Customer Case Study: Fuel Cell Catalyst Discovery with the Materials Studio Collection

Early uses of the Materials Studio Collection have already demonstrated the value of the solution for more rapid materials discovery and optimization. Join us to hear successful project results from Johnson Matthey.

Replacing the commonly used Platinum catalysts in fuel cell applications to save costs while still meeting tough requirements regarding activity and stability presents a serious challenge.

Atomistic modeling techniques have been demonstrated to provide useful information, rationalizing catalyst behavior, but have rarely been used as a predictive tool for materials optimization, complimentary to materials experimentation, which would save resources and shorten development-to-product cycles.

Towards this goal, an integrated high-throughput calculation, analysis and decision support framework has been developed. The system is based on Pipeline Pilot with the Materials Studio Collection. It combines detailed information of the atomic and electronic structure of specific compounds with the ability to scan through a large number of material combinations. In this webinar, we will discuss project results including the observed structure – activity relationships and the applicability of various descriptors for high throughput screening of catalysts, as well as the various benefits regarding productivity and collaboration across simulation and experiment.

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Materials Modeling in Pharmaceutical Development

Polymorphic form selection and form characterization are key activities in pharmaceutical development. They play a vital role in supporting regulatory approval, IP protection, as well as scale-up aspects such as manufacturability, shelf life, bioavailability and solubility. For example, recently co-crystal design has received an enormous amount of attention as a potential route to overcome solubilities issues present in many modern APIs. This webinar will review how modeling and simulations can supplement experimental research in pharmaceutical development by means of virtual polymorph screening techniques, prediction of crystal habits, and computational analysis of PXRD data.

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Workflow Automation Using MaterialsScripts

MaterialsScript is the automation language for Materials Studio, Accelrys' comprehensive materials modeling and simulation suite of applications. You can use MaterialsScript to run many of the operations of Materials Visualizer and control several Materials Studio modules. Using MaterialsScript you can automate repetitive and complex tasks, and build up workflows to predict properties that were previously inaccessible.

Following a brief introduction to MaterialsScript, we will give an overview of some of the scripts posted on the Accelrys Community forum, including an in-depth examination of a MaterialsScript designed to automate mesoscale calculations.

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High-throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Materials

The use of virtual structure libraries for computational screening to identify lead systems for further investigation has become a standard approach in drug discovery. Transferring this paradigm to challenges in material science is a recent possibility due to advances in the speed of computational resources and the efficiency and stability of materials modeling packages. This makes it possible for individual calculation steps to be executed in sequence comprising a high-throughput quantum chemistry workflow, in which material systems of varying structure and composition are analyzed in an automated fashion with the results collected in a growing data record. This record can then be sorted and mined to identify lead candidates and establish critical structure-property limits within a given chemical design space. To-date, only a small number of studies have been reported in which quantum chemical calculations are used in a high-throughput fashion to compute properties and screen for optimal materials solutions. However, with time, high-throughput computational screening will become central to advanced materials research.

In this presentation, the use of high-throughput quantum chemistry to analyze and screen a materials structure library is demonstrated for Li-Ion battery additives based on ethylene carbonate (EC).

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Atomic-Scale Insights Into Materials for Clean Energy

Fundamental advances in materials for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This webinar will discuss the valuable role that modern computational techniques play in providing deeper fundamental insight into materials for fuel cells and rechargeable batteries. Examples will be provided on topical materials and key fundamental properties will be examined, including mechanisms of ion migration, dopant defect association, and surface structures and crystal morphologies.

Our speaker, Professor Saiful Islam, is a Professor of Computational Materials Chemistry at the University of Bath. In 2008 he was awarded the Francis Bacon Medal – Fuel Cell Science award from the Royal Society of Chemistry. Learn more about Professor Islam at: http://people.bath.ac.uk/msi20/

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Exploring New Fuel Cell Materials: High Throughput Calculations and Data Analysis with Materials Studio 5.0 and Pipeline Pilot

The integration of Materials Studio applications such as CASTEP and the Pipeline Pilot platform opens a range of new possibilities for the discovery of new materials. Using Pipeline Pilot, it is possible to automate routine calculations; create web-based services to perform calculations; and integrate CASTEP calculations into large, complex workflows, where DFT is just one part of the solution. This approach will be discussed in detail and illustrated with an application of improved fuel cell oxidation catalysts.

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Materials Studio 5.0: Spectroscopy methods in CASTEP

CASTEP simulates the properties of solids, interfaces, and surfaces for a wide range of materials including ceramics, semiconductors, and metals using plane-wave density functional theory. In particular, CASTEP can be used to predict certain types of spectroscopy, including core level spectroscopy (e.g. EELS), and with Materials Studio 5.0 also Raman intensities for solid-state materials and molecules. Raman is frequently used as a tool for probing the chemistry of in situ experiments. It is valuable since it can characterize both a solid substrate and molecular fragments. Interpretation of the spectra though is sometimes ambiguous. The ability to predict Raman spectra for these systems will aid experimentalists in interpreting the spectra and understanding the chemistry of these systems in detail.

An overview of spectroscopy methods available in CASTEP will be given, with a particular focus on the theory and implementation of Raman spectroscopy in CASTEP. Several examples that demonstrate the usefulness of this approach will be presented.

Download the "Materials Studio 5.0: Spectroscopy methods in CASTEP"Presentation Slides

Materials Studio 5.0: Use Cases for Polymer Scientists

Materials Studio 5.0 includes several modules with enhancements of interest to Polymer Scientists. The Amorphous Cell tool has new functionality such as the "Packing" task and increased flexibility. Also, exposure through MaterialsScript enables full automation of polymer workflows. Equally, the new DPD functionality in Mesocite extends the mesoscale modeling functionality to a new series of properties. This webinar will give an overview of the new tools and show example applications.

Download the "Materials Studio 5.0: Use Cases for Polymer Scientists"Presentation Slides

What's New in Materials Studio 5.0

With a focus on performance and property prediction, Materials Studio 5.0 gives a unique opportunity to shorten your time to solution. This webinar will highlight the new functionality in the following areas:

  • Quantum mechanics - new CASTEP property prediction and new ONETEP performance improvements
  • Classical simulations - performance improvements with new parallel Forcite and Mesocite and brand new Amorphous Cell with improved functionality and flexibility
  • Advances in Nanotechnology Consortium tools
  • Materials Studio on Pipeline Pilot

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Connecting Molecular Modeling with Engineering: First Principles Kinetic Modeling in Catalysis

Learn how to connect molecular modeling with real process conditions by bridging the gap between the atomistic and macroscopic/engineering levels. As an expert in the field, Prof. Matthew Neurock of the University of Virginia will be presenting how molecular modeling can be connected with the engineering scale using Kinetic Monte Carlo. The basics of the method and important industrial examples related to catalytic processing will be presented.

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X-Ray Diffraction Analysis - Accessible throughout Your Organization

High quality computational tools are an invaluable resource for the analysis of powder X-ray diffraction data. These tools can be used to access important information about a sample, such as phase identity, mixture composition, and the degree of crystallinity of a sample. View this webinar to learn more about new solutions that will help you:

  • Utilize high-quality computational tools for the analysis of power x-ray diffraction data
  • Create and automate workflows that can be shared throughout an organization
  • Provide non-expert users with sophisticated analysis tools via web deployment
  • Integrate algorithms and applications to create truly customized solutions

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Successful Chemicals and Materials Design Webinar Series

Design and Optimization of Catalysts: Using Molecular Modeling to Improve Performance

Molecular modeling has proven to be an effective tool in the design and optimization of catalysts. Modern modeling approaches are applicable to virtually all catalyst materials such as metallocenes, metal oxide surfaces, or zeolites. This webinar will provide an overview of the ways that chemical companies have benefited from using molecular modeling to understand reactions and improve catalysts. Attendees will get an overview of the methods available, as well as examples of how they can be applied to challenging industrial research problems. Specific case studies will be taken from across the chemical industry, including segments like petrochemicals, performance polymers, coatings, and fine & specialty chemicals.

Best Practices in Molecular Modeling

The webinar, presented by Dr. Anne Chaka, the Division Chief for Computational Chemistry at the National Institute of Standards and Technology in Gaithersburg, Maryland, shows you how organizations have succeeded or failed in their use of modeling. This presentation shows you how you can use modeling to solve the R&D challenges that are important to your organization.

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Let Today’s Technology Help You Develop Tomorrow's Drugs

Learn how the joint Accelrys and HP scientific computing solution can help speed up the drug development process, as proven by success stories in organizations such as AstraZeneca, Bristol-Myers Squibb, Merck, Sanofi-Aventis, Taiho Pharmaceutical, Transform Pharmaceuticals, and more.

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Materials Studio Application Example Webinars

The Materials Studio software environment brings the world's most advanced and validated materials simulation technology to desktop computing, solving key problems throughout the R&D process. Learn more about the potential applications of this solution in this series of webinars.
View Webinar Abstracts

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Life Science Modeling and Simulation

What's new in Discovery Studio 3.1

The latest release of Accelrys’ Discovery Studio 3.1 builds on the new release of Pipeline Pilot 8.5, providing enhanced scalability and job parallelization capabilities to modeling and simulation studies. This webinar will provide an overview of the new functionality available in the latest release, including new market-leading tools to predict both the sites and propensity to aggregate in therapeutically important proteins. Furthermore, we will also showcase enhancements to our free collaboration and visualization tools, further helping scientists to efficiently and effectively share key modeling results with research colleagues.

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Computational Scanning Mutagenesis of Proteins and Protein Complexes

Understanding the effect of mutation to protein stability and on protein binding affinity is key to designing protein therapeutics and also to explaining the effect of naturally occurring mutations to biological events. We present two novel CHARMm-based computational protocols to calculate the free energy changes of protein stability and binding affinity resulting from amino acid substitutions1. In contrast to existing published methods, the temperature dependence of energy contributions is included in the physical model. This is known to be important in understanding and improving the thermal stability of proteins. Furthermore, the use of Generalized Born solvation model with implicit membrane2 makes the methods applicable to transmembrane proteins. The calculations are fast and automated so that not only alanine scanning, but complete amino acid scanning can be performed on large set of residues easily. Validation results and possible application of the method for the purposes of protein design and bioinformatics are discussed.

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New Tools for Identification and Analysis of Protein Aggregation Using Discovery Studio

In the growing area of biologics discovery and development, protein aggregation has become a key area of focus for the successful transition of a therapeutic candidate from the lab into the clinic. Unfortunately, aggregation and protein instability are not unexpected events when molecules are subjected to high stress environments such as room temperature long term storage at high concentration levels, which are requirements for biological drug formulation. So to create molecules that can withstand such stressful environments while retaining their therapeutic properties, scientists need access to tools that can fully characterize and provide molecular functional insights for their molecules of interest.

In this webinar, we will showcase  a new module in Discovery Studio dedicated to the identification of sites of aggregation using the experimentally validated Spatial Aggregation Propensity algorithm developed by Prof. Trout at MIT. In the webinar we will provide some examples of the type of analysis that we can now do with a long term goal of helping design better biological molecules.

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Sharing and Visualizing Science for Free with Accelrys - New Enhancements to DS ActiveX Control

In today’s fast-paced research environment, sharing and visualizing modeling results is an increasingly essential part of the discovery workflow.  Indeed, collaborating research teams can be geographically distant, adding to the challenge of effectively communicating key research findings.  With the latest release of Discovery Studio (DS), version 3.1, Accelrys has significantly updated it’s free accompanying visualization software, to fully support all the latest rendering and Storyboard enhancements in DS3.1.  In this webinar, learn how the latest release of our free 3D visualization plug-in, DS ActiveX Control can be leveraged to successfully share and communicate results.

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Recent Advances in GOLD and its Implementation Within Modeling Workflows via Discovery Studio

Recent advances in the GOLD docking program include a new scoring function, ChemPLP, and ensemble docking, which allows the user to efficiently dock against multiple models of the target protein, thus taking account of protein flexibility.

We will describe both these enhancements and present validation data showing how their use might benefit your bioactive discovery program.  We will also demonstrate how the Discovery Studio interface can be used to quickly and easily set up ensemble docking GOLD protocols and farm the jobs off into the cloud environment.

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Integration of Cresset's FieldStere within Discovery Studio 3.0

FieldStere from Cresset identifies novel bioisosteric analogues of ligands of interest, using field-based similarity of fragments. Through the Accelrys Partner Program, Pipeline Pilot protocols have been developed that allow set-up, execution and analysis of results from FieldStere calculations within Discovery Studio 3.0. We will show the use of this integration, and how Discovery Studio 3.0 can be used to add further value through seamless application of subsequent computational analysis on the initial result set.

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Integration of Molecular Discovery's GRID within Discovery Studio 3.0 Webinar

GRID from Molecular Discovery has been applied in the field of structure-based drug design for over 25 years. Applications of GRID Molecular Interaction Fields range from physicochemical property prediction, virtual screening, ADME modeling, site of metabolism prediction, in addition to optimization of potency and selectivity through structure-based design or 3D QSAR techniques.  Through the Accelrys Partner Program, prototype Pipeline Pilot protocols have been developed that allow set-up, execution and analysis of results from GRID calculations within Discovery Studio 3.0. In this webinar we will discuss how and why GRID can aid your structure-based design program: the integration with Discovery Studio enables streamlined access to this science within a familiar interface, analysis of results within Discovery Studio offers potential for further value through integration with other tools and calculations.

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The Antibody Humanization Process by CDR Grafting

The transfer of antigen binding loops from a non-human antibody donor to a human framework must be performed so that the native loop conformations are retained for binding. Often, antigen binding affinity is greatly reduced or abolished after CDR grafting. This binding activity is only restored after reverting one or more human framework residues to donor equivalents in the humanized antibody. The identification of critical framework residues that contribute to CDR conformation represents the most difficult and unpredictable step in the antibody humanization process. Here antibody modeling procedures and sequence analysis are described to assist the selection of framework mutations in the antibody humanization process.

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Discovery Studio 3.0 /Pipeline Pilot 8.0 Integration

Discovery Studio is built on Pipeline Pilot platform technology. It is therefore possible for scientists to access any computational codes available in Discovery Studio at the Pipeline Pilot level. We will show through examples how scientists can customize or build their own protocols to automate tasks and meet precise needs.

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Automatic Creation and Validation of Pharmacophores Derived from Receptor-Ligand Complexes

A pharmacophore is a model which represents the key physico-chemical interactions, between a receptor target and ligand, that mediate biological activity. In DS 3.0 users can automatically create a series of pharmacophore models representing a receptor-ligand complex, and have these validated with known active and inactive compounds to determine the best pharmacophore for hit/lead identification.

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An Introduction to Discovery Studio 3.0

The release of Accelrys’ Discovery Studio 3.0 in November extends our portfolio of small molecule drug design and market leading biological simulation tools and is focused on bringing new science from Accelrys and our partners, improved performance, and key enhancements to our users. This webinar will introduce users to key enhancements within the client designed to improve usability and encourage collaboration, as well as providing an overview of the new scientific developments.

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Webinar Series: Scientific Advances in Discovery Studio 2.5

Learn how to improve your drug discovery research in this complimentary webinar series. Choose from eight different webinars delivered by leading researchers, academics and Accelrys scientists and discover:

  • How scientists are solving computational drug discovery problems in the industry
  • About the latest trends and modern methods in lead identification and optimization 
  • How you can access and use a combination of computational chemistry and biology tools, and effectively communicate your findings to your group
  • How you can introduce and use CADD as an educational tool in academia

View webinar titles and abstracts & request recordings

Discovery Studio 2.1: New Science and Customized Workflows for Drug Discovery Research.

Leverage innovative science with an unrivaled ability to easily integrate any third-party algorithm or a relational database, and develop powerful solutions that are ideally tailored to fit your research workflow. Discovery Studio 2.1, the most advanced computational drug discovery environment available, features significant new science and usability enhancements. Access a novel QM/MM method for refining docked poses and optimizing specialized interaction motifs such as cation-pi interactions. Learn about enhanced capabilities to easily customize DS workflows with an unprecedented level and quality. Join Accelrys scientists for this exciting seven-part webinar series as they present the latest scientific advancements and usability upgrades available to help excel your drug discovery research.

View webinar titles and abstracts & request recordings

Scientific Advances in Discovery Studio 2.0 : Webinar Series

Access all the tools you need for drug discovery in one place. Learn how you can access every tool you need for drug discovery in a single, easy-to-use environment with Discovery Studio 2.0. This milestone release includes a number of new scientific algorithms for tasks such as: pk prediction for proteins, rational flexible docking, fragment-based design and activity profiling, QSAR, protein-protein docking, and more. Join Accelrys scientists as they unveil the cutting-edge scientific advances available in Discovery Studio 2.0, the most sophisticated suite of modeling and simulation tools ever assembled. View Webinar Abstracts

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Informatics: Cheminformatics, Bioinformatics, Biological Registration and Materials Informatics

Enhancing Productivity of Internal and Externalized Research through Integrated Cheminformatics Systems

Cheminformatics applications provide a means for scientific research companies to increase the efficiency and effectiveness of their discovery projects by ensuring that their scientists have straightforward and timely access to all available data from across the organizations allowing them to make better decisions faster. The Accelrys Cheminformatics Suite is a set of applications that let users register, search, mine and analyze information on chemical structures and reactions, chemically modified sequences and associated data such as inventory, assay and analytical results.

The suite also enables the sharing of information between collaborators and CROs as part of multi-company discovery projects. This is increasingly important as discovery research has become an externalized process in which research is conducted across a network of research scientists that are in-house, at academic and research institute collaborators and at contract research organizations (CROs). In these collaboration networks chemical synthesis, biological assay development and execution, safety assessment and all other aspects of the process may all be conducted by different organizations. The nature of the collaborations is also changing from “fee-for-service” to collaborative development of IP. These expanding collaboration networks present significant IT challenges as data must be exchanged between partners in the collaboration quickly and securely to allow the projects to proceed as efficiently as possible.

In this webinar we will introduce the Accelrys Cheminformatics suite and show how it has been used to increase the efficiency of the research process. We will cover the following recently announced products:

  • Accelrys Chemical Registration is an intuitive, easy-to-use, web-based application that supports zero-install deployment. Graphically built Pipeline Pilot protocols make the application easy to configure and extend to satisfy business and application requirements. Built-in web service capabilities streamline scientific workflows by enabling scientists to register molecules directly from other software applications including Electronic Lab Notebooks. The underlying architecture supports fast and easy database schema configuration, making it possible for research IT to configure additional attributes for chemical entities without having to customize the database and application.
  • HEOS® by SCYNEXIS is a SaaS based solution for collaborative drug discovery now being sold by Accelrys. HEOS is a cloud-based workspace in which multiple, disparate companies, academic collaborators or CROs can exchange scientific data securely and in real-time. By using HEOS, project teams across all organizations can have instant access to information that they are authorized to see about their projects. For companies managing collaboration networks, individual partners can be spun-up and down very quickly as the collaboration network changes, and collaboration data is kept separately from internal research data until such time as it is appropriate to bring it back into in-house systems.

 

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Configuring Accelrys Chemical Registration 3.0

In this webinar we will describe and demonstrate the configuration options that are available within the all new Accelrys Chemical Registration system. System administrators and registration curators will be shown how to;

  • Manage users and set their privileges
  • Configure chemical structure business rules, salts, and solvents
  • Set mandatory fields in the user interface
  • Add property calculators to the system
  • Configure vocabularies

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Introducing Accelrys Direct 8.0

In this webinar we will describe the new features that are included in Accelrys Direct 8.0.

New Chemical Representation features:

  • New bond types:
    • Haptic bond
    • Variable bond
    • Coordination/Dative bond
    • Hydrogen bond
  • Non Specific Structure (NONS); an extension to the current Markush structure storage capabilities
  • Markush Homology groups
  • Structure defining formula
    Usage scenarios for these features will be described. In addition a number of performance enhancements have been incorporated into Accelrys Direct 8.0.
  • Multi-threading for substructure searches (SSS)
  • Turboboost

These technologies facilitate the searching of large databases and this release has been validated against a database containing 100 million structures

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Demonstration of the Accelrys Experiment Knowledge Base (EKB) in Formulations Science

The demands on research and development in formulations science are relentless - get to market quickly, improve product quality, increase environmental-friendliness, and at the same time create formulations that scale from the lab to commercial manufacturing without a hitch.  Formulation scientists have "hit the wall"with traditional LIMS and informatics systems, and are increasingly looking for ways to bring together all aspects of experimentation into a single formulations system that helps them to do it all.

Attend this second webcast in the series of Formulation Science to see EKB in action to address real-world formulations challenges.  Dr. Michael Doyle, Principal Scientist and Director of Product Marketing at Accelrys will demonstrate EKB in the context of the challenges faced every day by formulations scientists and answer questions from the audience.

The Experiment Knowledge Base (EKB) by Accelrys is a Packaged Professional Services solution designed to guide materials experimentation by allowing users to intelligently plan, execute, analyze and manage experiments. EKB also extracts, transforms and loads data from previous experiments and other systems, thereby making laboratories more productive, more effective in developing innovative materials and more sustainable both environmentally and economically.

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Introducing Accelrys Chemical Registration 3.0

In this webinar we will introduce the all new Accelrys Chemical Registration system. Registration is an essential informatics task in the research and discovery cycle that captures which compound(s) have been made and whether they are novel (unique) or are new lots (instances) of a compound that has already been synthesized or purchased by that organization in the past.

By attending this webinar,

  • Medicinal and synthetic chemists will learn how Accelrys Chemical Registration provides a simple and intuitive way to register the compounds that they have made.
  • Research and development managers will learn that how they can use the system to ensure that the IP around their project’s compounds is protected and how they can easily monitor the registration activities of their teams
  • Research IT and cheminformatics specialists will learn how the system provides significant benefits in implementation, configuration and maintenance including
  • Zero install deployments through the use of interactive web clients
  • How to provide collaborator and CRO access with minimum configuration through the use of the web clients
  • How the system is easy to maintain and extend through configuration and application extension using graphical programming within Pipeline Pilot protocols rather than coding
  • How the provision of Web Service APIs allow simple integration of registration functionality into other applications and user interfaces such as an ELN

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Introducing HEOS® by SCYNEXIS – a cloud-based collaborative drug discovery workspace

Today, pharmaceutical and biotech companies drug discovery research has become an externalized process in which research is conducted across a network of research scientists that are in-house, at academic and research institute collaborators and at contract research organizations (CROs). In these collaboration networks chemical synthesis, biological assay development and execution, safety assessment and all other aspects of the process may all be conducted by different organizations. The nature of the collaborations is also changing from “fee-for-service” to collaborative development of IP. These expanding collaboration networks present significant IT challenges as data must be exchanged between partners in the collaboration quickly and securely to allow the projects to proceed as efficiently as possible.

In this webinar Accelrys will introduce HEOS® by Scynexis- a SaaS based solution for collaborative drug discovery now being sold by Accelrys. HEOS is a cloud-based workspace in which multiple, disparate companies, academic collaborators or CROs can exchange scientific data securely and in real-time. By using HEOS, project teams across all organizations can have instant access to information that they are authorized to see about their projects. For companies managing collaboration networks, individual partners can be spun-up and down very quickly as the collaboration network changes, and collaboration data is kept separately from internal research data until such time as it is appropriate to bring it back into in-house systems.

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Sustainable Research & Development

Join Accelrys and guest speaker Kimberly Knickles, Director, IDC, as she examines the issue of Sustainable Manufacturing and its impact on Research and Development. Kimberly and Accelrys Sr. Director Ted Pawela will highlight current sustainability issues and trends affecting chemists, materials scientists and R&D managers, including:

  • The impact of environmental concerns on business, IT and R&D technology
  • The connection between financial and environmental sustainability
  • A status check on the progress manufacturers have made in greening their products and processes
  • An examination of how leading manufacturers are using sustainability to drive cost savings, efficiency improvements, innovation, and business opportunities

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The New Accelrys LEA 8.3 Overview

This webinar provides an overview of the latest LEA (Lab Execution and Analysis) 8.3 enhancements from Accelrys. The LEA 8.3 suite delivers many new features including new spectral visualization and analysis capabilities that accelerate sample analytics and reporting in microscale, parallel, automated experimentation. This webinar is recommended for current LEA users and licensees.

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New Isentris 3.3- Delivering Visualization and Experiment Analysis Capabilities for Decision Support

Most chemists are comfortable with using forms-based interfaces to interrogate data from chemistry databases. Accord Database Explorer 3.0 (ADE 3.0) is a fully-supported database client from Accelrys that provides you with a dynamic, forms-based interface to browse, query and edit your own databases. You will be able to access multiple databases either locally or centrally, therefore enabling a slow transition to a more centrally organized infrastructure, while keeping essential content data locally. Join us to learn how the intuitive, easy-to-learn, and highly configurable ADE 3.0 offers a number of key features that enable you to get the most from your data.

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Introduction to Accelrys Biological Registration

Most chemists are comfortable with using forms-based interfaces to interrogate data from chemistry databases. Accord Database Explorer 3.0 (ADE 3.0) is a fully-supported database client from Accelrys that provides you with a dynamic, forms-based interface to browse, query and edit your own databases. You will be able to access multiple databases either locally or centrally, therefore enabling a slow transition to a more centrally organized infrastructure, while keeping essential content data locally. Join us to learn how the intuitive, easy-to-learn, and highly configurable ADE 3.0 offers a number of key features that enable you to get the most from your data.

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The Biology of Registration: Science vs. Process

Registration revolves around a seemingly simple question, namely, "What is this thing, and is this thing unique?"In registration of small molecules, this is a fairly simple question because there are generally accepted and well developed standards describing the exact structure of chemical entities and therefore their identity. However, when moving into the biological realm, there is a distinct lack of agreement on what makes two biological entities the same or different. For example, if a protein is expressed in two different cell lines, one scientist may consider them to be the same thing because they share the same amino acid sequence while another scientist may consider them to be different because of different glycosylation patterns. Similarly, in working with cell lines, it is generally accepted that any time a cell line is passaged, it is somewhat different from its parent. However, for practical reasons, many scientists will consider the new batch of cells to be the same as the batch from which they were derived. Of course there are other situations, such as putting a cell line through a limiting dilution, where the individual clonal populations are all considered to be unique.

What these realities of biological entities demonstrate is that, unlike the world of small molecules, rules for identity can be more fluid, and dependent on the needs of specific end-users. As such, a biological registration system must be flexible enough to accommodate different business rules for different needs, yet maintain a reliable backend infrastructure that allows the system to be maintained, supported, and updated. In this talk we will explore this intersection between biological fact and laboratory practice and its influence on how the Accelrys Biological Registration system works, as well as look forward and outline a way to incorporate these hard-learned lessons into future entities or customization of existing entities.

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Getting the most out of your chemistry databases with Accord Database Explorer 3.0

Most chemists are comfortable with using forms-based interfaces to interrogate data from chemistry databases. Accord Database Explorer 3.0 (ADE 3.0) is a fully-supported database client from Accelrys that provides you with a dynamic, forms-based interface to browse, query and edit your own databases. You will be able to access multiple databases either locally or centrally, therefore enabling a slow transition to a more centrally organized infrastructure, while keeping essential content data locally. Join us to learn how the intuitive, easy-to-learn, and highly configurable ADE 3.0 offers a number of key features that enable you to get the most from your data.

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How to Build Your Own Cheminformatics System: Meeting Your Needs, Putting You in Control

This webinar provided an introduction to Accord tools and components, showing you how to customize in-house applications to deal with chemistry or tailor your cheminformatics software to proprietary data types and applications.

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Chemistry by Accord Webinar Mini Series

With Accord, software applications become chemically-intelligent. Three themed webinars are available for anybody who uses chemical data:

  • Chemistry and Excel - Extend the Range of your Calculations and Analysis Tools.
  • Improving Productivity in the Laboratory - Chemically-intelligent Informatics Tools and Databases.
  • Customizing and Deploying Chemistry-enabled Interfaces with the Accord Enterprise Webkit.

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Sustainability: A Definition & Roadmap for Chemistry & Materials Science

Sustainability gets plenty of buzz today from the boardroom to the business journals - but what does it mean to chemists and materials scientists? Register for this on-demand webinar which provides a practical guide to the scientific challenges of sustainability and proposes tangible approaches to overcoming those challenges, covering topics such as Energy Science, Green Chemistry, Molecular Science and Sustainable Laboratory Operations.

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Environmental Health & Safety

How to Find and Fix the Top 8 Chemical Management Errors

This fast-paced, energetic webinar addresses the top eight chemical management errors and how find and fix them to ensure consistent, accurate, real-time chemical data that streamlines lab workflows while lowering costs.

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