Reagent Acquisition & Management

Deciding on compounds to acquire for screening from external collections can pose many challenges, whether you use curated collection such as MDL’s ACD database, or rely on chemical vendors providing you with their own databases of compounds available for purchase. The information in each of these databases is presented in different formats and representations, making it difficult to implement a uniform process for compound acquisition.

Accelrys software solutions allow you to integrate the disparate data from individual databases, capture your best practice and business rules, and automate some or all of the procedure by creating a reusable workflow for compound collection analysis and acquisition. Available are a number of tools that offer the flexibility to implement the procedure to meet your specific needs, including:

• Easy access to chemical databases for your corporate collection and to files for vendor collections.
• Extensive chemically-intelligent structure manipulation components that allow you to define a normalization procedure to apply to vendor compounds prior to comparison to the database. This may deal with tautomers, charges and protonation states, salts, chirality issues and incorrectly specified structures.
• Powerful prediction for ADME / Toxicity properties of compounds
• Rapid duplicate checking without the need to spend time building and indexing a database of vendor compounds.
• Filtering of compounds with undesirable substructures, physicochemical properties or logistical properties.
• Ability to define manual steps (e.g. chemist review) if required.

Related Application notes:
Compound Acquisition using Pipeline Pilot
Integration with Spotfire

Related Software and Services

• The Chemistry Component Collection offers a comprehensive suite of molecular property calculators, filters, and manipulators for compound acquisition and 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 that Pipeline Pilot provides.
• Contract Research & Scientific Consulting Services - through access to our full suite of software, the experienced computational scientists at Accelrys can collaborate with you on your projects.