Ontology highlight
ABSTRACT:
SUBMITTER: Huang N
PROVIDER: S-EPMC3383317 | biostudies-literature | 2006 Nov
REPOSITORIES: biostudies-literature
Huang Niu N Shoichet Brian K BK Irwin John J JJ
Journal of medicinal chemistry 20061101 23
Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders. We have assembled a directory of useful decoys (DUD), with 2950 ligands for 40 different targets. Every ligand has 36 decoy molecules that are physically similar but topologically distinct, leading to a database of 98,2 ...[more]