White Papers

Going Paperless from Lab to Plant

This technology brief reviews recent initiatives to develop and deploy informatics software that spans the lab-to-commercialization lifecycle to streamline technology transfer and improve operational excellence. The brief also addresses the usefulness of a unified, scientifically aware platform in accomplishing technology handoffs and the importance of consistent, standardized data and process management procedures.

Going Paperless from Lab to Plant

How Effective Is Your Innovation Lifecycle?
A Maturity Model and Roadmap for Consistent,
Repeatable Scientific Innovation

According to IDC Manufacturing Insights, across industries, currently only a quarter of R&D projects reach the market. Of those, two thirds fail to meet customer expectations. And almost half the resources R&D companies allocate to product commercialization are wasted because of manual and disconnected processes that create bottlenecks, slow time-to-market and damage profitability.

Part of the problem is that most organizations have no clear roadmap for ensuring that their R&D investments consistently lead to successful new products. Scientific innovation is often viewed as something ephemeral, like lightning, rather than as an end-to-end process that can be streamlined, optimized and continuously improved upon. But in a world where being first-to-market is increasingly one of the most important drivers of competitive advantage, businesses simply don’t have the luxury of waiting for innovation to “strike.”

Discover the secrets of consistently innovative companies, and how to assess the alignment of people, processes, tools, and data in your organization to achieve a sustainable innovation process.

How Effective Is Your Innovation Lifecycle?
A Maturity Model and Roadmap for Consistent, Repeatable Scientific Innovation

The Role of the Electronic Lab Notebook within the Research to Manufacturing Lifecycle

The role of the ELN within research is to provide scientists with an environment where they continue to have an efficient notebook to capture IP, providing the freedom to explore, create and develop new theories and ideas. With paper lab notebooks there is a considerable inefficiency in is what is commonly referred to as an “arts and craft project of paper, sticky-tape and glue.” Alone, the removal of manual paper based note-booking is estimated to provide 20 percent efficiency improvement in documentation. Additionally, with information transcribed to an electronic format, scientists can quickly search past experiments across their electronically networked community of researchers. The resulting improved access to experiment information enables scientists to avoid unnecessary repeats and to gain insight from past experimentation.

Download this whitepaper and learn what to look for when selecting an ELN and how different functionalities can electronically connect scientists, information and software from early research to manufacturing execution.

The Role of the Electronic Lab Notebook within the Research to Manufacturing Lifecycle

IDC Manufacturing Insights Whitepaper: R&D Informatics in Pharma

With the rapid evolution in drug development, compliance requirements, competition and outsourcing strategies, pharmaceutical companies face new and increasingly complex challenges in the R&D life cycle from lab to manufacture.

Learn how pharmas can accelerate the innovation process and begin closing the gap between innovation and commercialization by connecting scientists, information and software across the continuum from early research to manufacturing execution. Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and authored by Joe Barkai, research vice president for IDC Manufacturing Insights Product Lifecycle Strategies.

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IDC Manufacturing Insights Whitepaper: R&D Informatics in Biopharma Companies

The biopharmaceutical development ecosystem is an intricate web of close relationships and collaborations among major pharmaceutical companies, smaller biotech companies, academia and contract research organizations.

Learn how biopharma companies, even with limited IT budgets and capabilities, can accelerate the innovation process and begin closing the gap between innovation and commercialization by speeding the development of novel biologic entities and collaborating effectively with pharmaceutical companies and other partners. Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and authored by Joe Barkai, research vice president for IDC Manufacturing Insights Product Lifecycle Strategies.

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IDC Manufacturing Insights Whitepaper: R&D Informatics in New Materials

Existing and new investments in IT are centered almost exclusively on improving efficiencies in the traditional engineering and supply chain disciplines. These tools, however, are not optimized to handle disciplines employed in the development and industrialization of new materials. Standard enterprise PLM and PDM tools can only store scientific data as semantics-poor documents, large binary objects, or simple text-based design attributes.

Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and discover how new materials companies can accelerate the innovation process and eliminate unnecessary prototypes and experiments while optimizing those that are truly necessary.

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IDC Manufacturing Insights Whitepaper: R&D Informatics in Formulation Companies

In their quest for faster innovation, formulation companies cannot afford to research new entities and formulas the old-fashioned way. Today, innovation centers on recipes, formulas, and processes more than on molecules and syntheses, and with the emergence of biologics and stringent environmental constraints, the challenges are even greater.

Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and learn how formulation companies in the brand-oriented sector can accelerate the innovation process and start to close the gap between innovation and commercialization.

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IDC Manufacturing Insights Whitepaper: R&D Informatics in Discrete Manufacturing

Discrete manufacturing companies in diverse segments such as automotive, aerospace and defense, electronics, and semiconductors are challenged by rapid geographic expansion in emerging markets and competition from low-cost entrants, often from the very same regions that promise the biggest market growth opportunity. While the promise of emerging markets is very alluring, discrete manufacturing companies must devote as much attention to protect and grow market share in their traditional markets, which are being threatened by these low-cost upstarts.

Learn how to leverage science-led innovation and explore new strategic opportunities by overcoming the challenges of expanded global operations and the emergence of new information technologies. Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and authored by Joe Barkai, research vice president for IDC Manufacturing Insights Product Lifecycle Strategies.

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IDC Manufacturing Insights Whitepaper: R&D Informatics in Production and Process Chemistry

In their quest for faster and differentiating innovation, Production and Process Chemistry (PPC) companies cannot afford to research new entities and formulas the old-fashioned way. Companies realize that creating new formulas and processes in an ad hoc siloed and unstructured fashion as they did in the past is impractical and wasteful.

Learn how PPC companies in the brand-oriented sector can accelerate the innovation process and start to close the gap between innovation and commercialization. Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and authored by Joe Barkai, research vice president for IDC Manufacturing Insights Product Lifecycle Strategies.

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IDC Manufacturing Insights Whitepaper: Accelerating Science-Led Innovation for Competitive Advantage

Global business and competitive pressures are driving companies to turn to innovative new products to drive growth and profitability. There is a growing consensus that innovation is stalling or even decreasing in its effectiveness, and evidence concerning the high failure rate of product innovation and commercialization is abundant. Did you know that across industries, only about 25% of projects result in a product that reaches the market, and of those projects, two-thirds fail to meet the company's original expectations?

Download this IDC Manufacturing Insights whitepaper, sponsored by Accelrys and learn how you can accelerate the innovation process and start to close the gap between innovation and commercialization.

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Big Impact, “Small Science”: Solutions for Next Generation Nanomaterials Research

In the realm of materials research, thinking “small” may just be the ticket to the next big breakthrough. As advances in nanotechnology and micro-engineering are enabling scientists to design materials at the atomic and molecular scale, the door is open to potentially disruptive discoveries in industries ranging from pharmaceuticals and consumer packaged goods, to electronics and aerospace. But while nanoscience offers great promise, it is not without its challenges. This paper discusses how Accelrys’ solutions for materials science can help organizations working on next generation nanomaterials reduce the waste and costs associated with errors, dead ends and expensive lab experimentation, while at the same time increase the breadth, depth, efficiency and quality of their efforts.

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Implementing Electronic Lab Notebooks (eBook)

In the past ten years, the electronic lab notebook (ELN) has moved from nascent technology to a mainstream laboratory chemical informatics platform. Deploying an ELN has a transformational effect on the way research is performed.  The ELN touches more than just the laboratory.  Anyone who creates, reviews, mines or manages research and research data will eventually use the ELN and the information it contains. As such, planning and deploying an ELN must address the disparate needs of many potential users.  This requires a methodical approach in planning and executing the deployment project. This Scientific Computing eBook examines best practices in ELN implementation.

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Getting started with an Electronic Lab Notebook (eBook)

Confused by ELNs? Learn everything you need to know before investing in ELNs

From the publishers of Scientific Computing World, Getting Started With An Electronic Laboratory Notebook is the perfect introductory guide for any facility considering an investment in ELN technology. Written by respected informatics consultant John Trigg, the 40-page guide (updated February 2011) provides independent, jargon-free advice on what to look for when choosing an ELN solution, and what questions to ask your potential suppliers.

This guide, valued at GBP 39.95, is being offered to you at no charge courtesy of Accelrys.

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Informatics-driven Quality by Design for Drug Development

The Pharmaceutical industry has been slow to adopt the regulatory Quality by Design (QbD) guidelines. However, leaner times are forcing Pharmas to change and optimize business practices. QbD focuses on better understanding the process and product attributes that affect product quality. A QbD strategy for Pharma supported by modern Informatics offers significant opportunities to lower compliance costs and improve product quality while delivering better therapeutic products, faster and at lower cost to patients. This whitepaper explores the Informatics journey and its role in driving QbD adoption within drug development.

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Quantifying the Value of Pipeline Pilot

With increasing pressure to bring new products to market and reduce IT costs, organizations are asking, “How much value do we receive from our software and does it justify the price?” Using an approach developed at Northwestern University’s Kellogg School of Management and highlighted as best practice in the Harvard Business Review, Axios Partners led a research team in developing value equations, collecting data from customers, and benchmarking the value of Accelrys’ Pipeline Pilot platform. This whitepaper outlines the methodology, process, sources of value, and the results which clearly show that Pipeline Pilot customers see significant time and cost savings across industries.

Download the whitepaper to view the results and ensure you are getting the most out of your investment.

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IDC Manufacturing Insights Whitepaper: Designing Environmental Sustainability into Product Research and Development

Environmental sustainability is drawing attention from all directions — from new environmental regulations and enforced compliance to suppliers looking to create competitive differentiation though greener products and services. Simultaneously, manufacturers have become increasingly dependent upon their ability to efficiently innovate and successfully bring new products to market, as well as their ability to serve new markets defined by region or by customer application to generate revenue growth. This whitepaper examines how changes to the research and development process can have significant benefits to a manufacturer's environmental footprint and ability to make science a component of critical business decisions going forward. Done correctly, sustainability at the research and development phase can not only drive innovation in products and processes but also bring cost savings and more efficient and consistent compliance. Learn more in this comprehensive whitepaper by IDC Manufacturing Insights.

IDC Manufacturing Insights Whitepaper: Designing Environmental Sustainability into Product Research and Development

The ROI of Streamlined Data Mining and Analysis

This white paper explores how Pipeline Pilot, a solution that streamlines the integration and analysis of vast quantities of diverse data, can provide organizations with a significant ROI (in some cases over 700%). With Pipeline Pilot, organizations can improve the overall research process, potentially speeding up time to market. On top of that, Pipeline Pilot can lead to significant cost savings, which are realized through reduced expenses, licensing fees, and infrastructure costs. Download this paper to view detailed financial benefits that have been seen by four organizations that used Pipeline Pilot to create customized solutions for their research needs.

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Accelrys Biological Registration: Mastering Biological R&D at Its Roots

This IDC Health Insights Perspective highlights a new product solution that promises to more effectively register, track, and manage promising biologics, resulting in more efficient biological product development and more systematic intellectual property management and protection. Accelrys' new Biological Registration system is the next step in the extension of its Accord chemical registration capabilities to biological entity registration. With the expanded product portfolio from its proposed merger with Symyx Technologies, Accelrys becomes the dominant industry leader for chemical and biological registration solutions, taking chemical and biologic entity management to a new level.

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The ROI of Contract Research Services

Compelling insights about chemicals and materials are available through molecular modeling. While special expertise is required to create molecular models of materials, there is a cost-effective alternative. Contract research services provide a strong return on investment through the team’s ability to:

• Decrease the costs and time required due to more focused experimentation
• Save stalled development projects
• Create innovative, new solutions based on broader exploration and deeper understanding

Download this paper to view example ROI calculations for outsourced projects and hear from several satisfied customers.

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Increase Research IT Productivity While Dramatically Reducing
R&D Support Costs Through Improved Scientific Data Management

In today’s science-driven industries, R&D departments are increasingly looking to IT departments to help them meet demanding innovation schedules. Companies selling consumer packaged goods, chemicals, materials, and pharmaceuticals count on their R&D teams to develop the breakthrough drugs, new paints, or other products that will drive business growth. And, like every other organizational department today, R&D counts on IT to implement and support the systems and solutions that enable it to improve process efficiencies and slash operational expenses.

The Accelrys Scientific Informatics Platform, Pipeline Pilot™, gives IT departments in R&D-driven enterprises a real advantage in their ability to help scientists and engineers meet the competitive demands that drive business growth. It provides the ability to tie together all the different data sources and types of data needed to answer the questions that drive excellent product innovation. Pipeline Pilot is architectured so that it is easily deployed on a global scale by IT to enable R&D to quickly and easily access, analyze and report on any data, regardless of where it resides or what format it is in.

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Materials Studio^® Benchmark Guide For Intel^® Xeon^® Based Clusters

Materials scientists and modelers often require high performance computing to manage the advanced computation and data volumes necessary to generate results in a timely and efficient manner. The performance tests presented in this white paper demonstrate that the latest advancements from Intel and Accelrys are transforming materials modeling and delivering shorter time-to-solution. Collaboration between Accelrys and Intel delivers results that combine hardware and software excellence.

This document provides a guideline for performance measurement of Materials Studio CASTEP, DMol³, and ONETEP, running on a range of Intel-based servers. The performance for processors from the Intel Xeon Processor sequence, including the latest Nehalem processors, is compared to using several interconnects. Benchmark data for typical materials calculations, using MS CASTEP and MS DMol³ in Materials Studio 5.0 and MS ONETEP in Materials Studio 4.4, are provided.
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Facilitating Rapid Analysis and Decision Making in the Analytical Lab

Competitive success requires research and development labs to make fast, accurate decisions about compounds and synthesis routes. Increasing amounts of data available in different formats from wide ranging sources make data collection, analysis, reporting, and distribution increasingly cumbersome, limiting, and time consuming. Automating each step of the process provides some assistance, but only by a complete integration of activities and resulting data can labs make the kind of improvements required to expedite results.

The Analytical Data Management solution from Accelrys provides such an integrated approach to laboratory process flow and analysis automation. The Accelrys solution manages a broad range of information, beginning with outputs from laboratory equipment to industry standard data stores. It compares and analyzes results, linking with the sophisticated processes of best-of-breed analytical tools, generates reports tailored for each level of audience throughout the organization, and presents the resulting information in portals or dashboards to ensure consistency and currency. This solution is helping Research & Development (R&D) organizations to make better informed decisions, faster and cheaper.
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Environmental Chemistry and Toxicology

This paper describes the use of a centralized data management system that allows manufacturing organizations to effectively manage regulatory compliance. The Accelrys Environmental Chemistry and Toxicology (ECT) Solution is a customizable “scientifically-aware” platform to streamline monitoring, analysis, and reporting of chemical by-products for the purposes of regulatory compliance. This scientifically-aware solution inherently allows for QSAR analysis, chemical similarity searching, and other read-across techniques to maximize the value of all data. The scientific platform can easily be configured to automatically predict biodegradation products, physical properties, ADME and Toxicology properties, and many other descriptors. The solution can also be configured to automatically compare any of these properties to codified business rules, specific for each facility. These, and many other capabilities can automatically be presented on interactive dashboards or on REACH, MSDS or other formal documentation.
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Scientific Business Intelligence™ Solutions

One of the major challenges facing the scientific and clinical research communities is the inability to access, aggregate, and mine scientific data across an enterprise organization. Data remains locked in silos, causing productivity and decision making to suffer, and ultimately impeding an organization's research efficiency. By successfully harnessing disparate data sources and software applications, organizations position themselves to apply their data in an intelligent, focused manner, thereby improving productivity, decision making and research efficiency. However, such efficiencies have eluded many scientific and clinical research organizations because traditional business intelligence (BI) technologies cannot handle advanced scientific data processing and analysis. This lack of a readily available BI solution has forced organizations to make do with vendor-specific solutions, drain in-house development resources by building customized solutions, or struggle with sharing data among incompatible point products. Accelrys' proven history of delivering innovative modeling, simulation and informatics software for life and materials sciences, as well as its open and standards-based scientific operating platform, positions it to deliver scientifically-relevant BI solutions that meet the needs of the scientific and clinical research communities.
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Measuring the Return on Modeling and Simulation Tools in Pharmaceutical Development

Based on in-depth interviews with research scientists in pharmaceutical development, market research firm IDC concludes that there is a significant return on investment (ROI) to be realized from the use of modeling and simulation software tools. The research was based on conversations with researchers at major pharmaceutical companies and academia, and suggests a cumulative ROI of the order of $3–$10 for every $1 invested in these tools.
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Modeling and Simulation: The Return on Investment in Materials Science – an IDC Chemicals Industry White Paper

Market research firm IDC’s recent study concluded that for each dollar invested in modeling and simulation software and its support infrastructure, $3 to $9 was returned to the company in incremental revenue and costs savings.
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Toward Nanomaterials by Design: A Rational Approach for Reaping Benefits in the Short and Long Term

Scott Mize, President of the Foresight Institute (www.foresight.org), describes a rational approach to Nanomaterials by Design and explains why nanotechnology companies must adopt it to most effectively and efficiently discover, develop, and manufacture new products. At the core of Rational Nanomaterials Design are modeling, simulation, and informatics software tools, which have been demonstrated to reduce development costs, speed time to market, and enable designers to develop better materials with a greater focus on end-user application requirements.
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High Performance Computing with IBM

With the average cost of a new small molecule drug hovering at $800 million today vs. $200 million in 1987 [1], pharmaceutical and biotech companies are in urgent need of innovations to improve profitability. The problem may be attributed to the deteriorating rate of compounds in Phase I of clinical development reaching the market, which CMR International estimated to be at 23% in 1994-1996, 15% in 1995-1997, and 11% in 1996-1998 [2]. To improve this rate, pharmaceutical and biotech companies turn to informatics (bioinformatics and cheminformatics included), that help scientists run more virtual experiments, modeling and simulation than ever before. This, in turn, drives the need for scalable and efficient data management and analysis solutions.

This white paper discusses an implementation of a data pipelining analysis platform that caters to a large number of users in an environment with multiple, heterogeneous databases as described above. The work is a collaboration between SciTegic and IBM, and includes benchmarking results of this solution and its configuration. PDF format.
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Compound Acquisition using Pipeline Pilot

With the advent of high-throughput screening, life science companies have the capacity to routinely screen hundreds of thousands to millions of compounds in the laboratory in a very short time. An immediate problem is the difficulty in ensuring that a large, high quality collection of compounds is available to match the screening capacity - many smaller and newer companies do not posses a significant in-house compound collection. Even at the largest pharmaceutical companies, historical compound collections typically do not contain a sufficient number of compounds to keep the screens busy. In addition, these historical collections may suffer from issues of compound quality and diversity. Two approaches have been taken to fill the screening pipeline - the acquisition of compounds from external collections, and the use of high throughput combinatorial chemistry to produce large numbers of compounds. This application note focuses on using Pipeline Pilot in the compound acquisition process. PDF format.
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Enumerating Combinatorial Libraries using Pipeline Pilot

Combinatorial chemistry techniques are a routine part of lead generation and lead optimization. With the capability to synthesize large numbers of compounds and the use of automated synthesis, computational methods are an integral part of the combinatorial chemistry process. A number of computational tasks are important in the preparation of combinatorial libraries, including:

• Identification and selection of reagents
• Computational definition of virtual libraries for design, or real libraries for synthesis, and the enumeration of the compounds within those libraries
• Subset selection from a virtual library: diverse selections for lead generation or focused selection for lead optimization

This application note focuses on the first two tasks. PDF format.

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