Accelrys Cheminformatics Suite – Webinar Series

There is increasing pressure to improve the efficiency and reduce the cost of drug discovery and development processes. Due to the complexity of biological experimentation, this is especially acute across the biological disciplines, from early screening all the way to preclinical safety assessment. In this webinar we shall overview the new Accelrys BioRails DM and BioRails PTO products, which provide an integrated data management system that adopts a workflow approach based on a request-action-decision paradigm. We shall present a set of use cases in which the BioRails products are used for a range of activities from HTS to ADME to analytical testing, showing how the system can be used to request, schedule and execute biological experiments whilst recording key performance indicators. We will also discuss the benefits of leveraging this technology with the Symyx Notebook by Accelrys.

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.
• Accelrys HEOS® 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.

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

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

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 Accelrys HEOS®- 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.

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