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ABSTRACT:
SUBMITTER: Durrant JD
PROVIDER: S-EPMC3735370 | biostudies-literature | 2013 Jul
REPOSITORIES: biostudies-literature
Durrant Jacob D JD Friedman Aaron J AJ Rogers Kathleen E KE McCammon J Andrew JA
Journal of chemical information and modeling 20130711 7
We compare established docking programs, AutoDock Vina and Schrödinger's Glide, to the recently published NNScore scoring functions. As expected, the best protocol to use in a virtual-screening project is highly dependent on the target receptor being studied. However, the mean screening performance obtained when candidate ligands are docked with Vina and rescored with NNScore 1.0 is not statistically different than the mean performance obtained when docking and scoring with Glide. We further dem ...[more]