Medicinal Chemistry Driven Optimization

Medicinal chemists need to make critical decisions about compounds and series. This process requires the need to have quick and easy access to all the relevant chemical and biological data within the company, the available literature, and all the computational methods that provide important information about both existing and proposed compounds. Accelrys' medicinal chemistry-driven optimization solutions provide the ability to integrate all your company's information and create interactive applications that are tailored directly to your needs. These applications can be delivered in simple web applications so that they are easily accessible throughout the organization. These services include tools that allow you to:

• Retrieve and report on data from a number of repositories including chemistry, biology, DMPK, analytical
• Compute chemical properties for molecules or series
• Enumerate and analyze parallel or combinatorial libraries
• Analyze vendor collections of compounds for suitable reagents or for screening
• Analyze compound collections to identify families or analyze a family for its R-group composition and generate SAR tables.

Accelrys' flexible operating platform allows you to integrate any preferred third-party, or in-house-developed applications that you may already use and like. These might include Excel, possibly with a chemistry add-in such as ISIS for Excel' Accord for Excel etc; or they may include an interactive visualizer such as Spotfire.

Related Application Note
PubMed Trend Analysis

Related Software and Services

• The Chemistry Component Collection offers a comprehensive suite of molecular property calculators, filters, and manipulators for compound acquisitionand management
• Web Port for web development allows protocol based applications to be presented through a web interface that is intuitive and easy to use for the chemist, but still takes full advantage of the high-speed processing and automation to tasks that Pipeline Pilot provides.
• The Text Analytics Collection incudes a set of components for mining PubMed, US Patent Office, NIH Grants and personal documents.