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ABSTRACT:
SUBMITTER: Ignatov M
PROVIDER: S-EPMC6816043 | biostudies-literature | 2019 Jan
REPOSITORIES: biostudies-literature
Ignatov Mikhail M Liu Cong C Alekseenko Andrey A Sun Zhuyezi Z Padhorny Dzmitry D Kotelnikov Sergei S Kazennov Andrey A Grebenkin Ivan I Kholodov Yaroslav Y Kolosvari Istvan I Perez Alberto A Dill Ken K Kozakov Dima D
Journal of computer-aided molecular design 20181112 1
Manifold representations of rotational/translational motion and conformational space of a ligand were previously shown to be effective for local energy optimization. In this paper we report the development of the Monte-Carlo energy minimization approach (MCM), which uses the same manifold representation. The approach was integrated into the docking pipeline developed for the current round of D3R experiment, and according to D3R assessment produced high accuracy poses for Cathepsin S ligands. Add ...[more]