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ABSTRACT:
SUBMITTER: Mysinger MM
PROVIDER: S-EPMC3405771 | biostudies-literature | 2012 Jul
REPOSITORIES: biostudies-literature
Mysinger Michael M MM Carchia Michael M Irwin John J JJ Shoichet Brian K BK
Journal of medicinal chemistry 20120705 14
A key metric to assess molecular docking remains ligand enrichment against challenging decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for optimization have emerged. Here we describe an improved benchmarking set that includes more diverse targets such as GPCRs and ion channels, totaling 102 proteins with 22886 clustered ligands drawn from ChEMBL, each with 50 property-matched decoys drawn from ZINC. To ensure chemotype diversity, we cluster each target's li ...[more]