Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections.

ABSTRACT: Using a diverse collection of small molecules we recently found that compound sets from different sources (commercial; academic; natural) have different protein-binding behaviors, and these behaviors correlate with trends in stereochemical complexity for these compound sets. These results lend insight into structural features that synthetic chemists might target when synthesizing screening collections for biological discovery. We report extensive characterization of structural properties and diversity of biological performance for these compounds and expand comparative analyses to include physicochemical properties and three-dimensional shapes of predicted conformers. The results highlight additional similarities and differences between the sets, but also the dependence of such comparisons

SUBMITTER: Clemons PA 

PROVIDER: S-EPMC3084049 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature