Compound Library Analysis

Once a set of structures has been enumerated, a number of post processing steps can be applied to further clean up the library. 2D coordinates generators, and products can be aligned using a substructure (e.g. the markush core) to orient all molecules in the same way for viewing. Libraries can be rapidly profiled using a variety of property calculators, and library members with undesirable properties can be removed immediately. A number of subset selection methods may be applied using tools that allow:

• Diverse subsets to be selected according to a maxmin diversity metric, or by clustering the molecules and selecting a representative such as the centroid from each cluster.
• Similarity selection to be used to select near neighbors to know leads, or clustering may be used to select all library members clustering with a known active.
• A virtual screening model to be applied directly to the enumeration output to select only those members predicted to be active

Related Application notes:
Library Analysis and Subset Selection
Integration with Spotfire

Related Software and Services

• The Chemistry Component Collection offers a comprehensive suite of molecular property calculators, filters, and manipulators for compound library analysis
• The ADMET Component Collection allows you to generate automated, easy-to-use workflows to streamline your ADMET analyses
• 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