Reagent Acquisition & Management

Effective lead optimization often begins with a search for commercial analogs of your molecule of interest, along with the exploration of structure-activity relationships through both chemical synthesis and experimentation. Making sense of structure activity relationships can be challenging without having the right tools to enable you to summarise and track your experimental progress. Finding, locating and ordering commercial analogs and reagents for optimization studies can also be a time consuming process, requiring you to search through a variety of information sources such as paper-based and on-line catalogs, CD-ROMs and databases. Once located, compounds and reagents must be ordered and their storage location and usage tracked, so that you can utliize them in your chemical studies. Accelrys provides a number of tools that you can use to address these challenges to make the process of lead optimization an efficient one and empower you to make the right decisions to progress your compound leads onwards.

Find out how Accelrys tools can help you maximize the value of your lead optimization studies by improving efficiency and decision making:

• Use Accord for Excel to construc structure-activity relationship tables to track your progress and share you data with colleagues to ensure you make the right decision
• Use the Chemicals Available for Purchase (CAP) database to search for commercial analogues and reagents for use in your lead optimization studies and exploration of relevant chemical space
• Avoid making common synthetic mistakes and benefit from the wisdom of others by consulting some of Accelrys' thematic chemical databases such as BIOSTER, Failed Reactions and BioCatalysis
• Track receipt, usage and disposal of compounds and reagents through Accord Inventory
• Integrate with purchasing and requistion systems through Pipeline Pilot

Related Application note:
Compound Acquisition using Pipeline Pilot

Related Software and Services

• The Chemistry Component Collection offers a comprehensive suite of molecular property calculators, filters, and manipulators for compound acquisitionand management
• The ADMET Component Collection allows you to generate automated, easy-to-use workflows to streamline your ADMET analyses
• Discovery Studio TOPKAT Software uses robust, cross-validated models to allow you to produce accurate, rapid assessments of chemical toxicity solely from a chemical's molecular structure.
• 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.
• Contract Research & Scientific Consulting Services - through access to our full suite of software, the experience computational scientists at Accelrys can collaborate with you with on your projects