Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection

Abstract

DiverseSolutions software was used to generate a "universal" chemistry space that can be used as a standard for profiling most structural sets of interest. A nonlinear method for assigning structures to bins within chemistry space descriptors was developed. This allows the use of chemistry spaces scaled to include all structures within a set, while maintaining a reasonable distribution of structures within bins and providing target percentage cell occupancies. The universal chemistry space and nonlinear binning method were validated using random structures extracted from the Beilstein database. The approach was then used, in conjunction with other diversity analyses, for diverse subset selection and comparison of compound collections.