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ABSTRACT:
SUBMITTER: Kotelnikov S
PROVIDER: S-EPMC7553231 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
Kotelnikov Sergei S Alekseenko Andrey A Liu Cong C Ignatov Mikhail M Padhorny Dzmitry D Brini Emiliano E Lukin Mark M Coutsias Evangelos E Dill Ken A KA Kozakov Dima D
Journal of computer-aided molecular design 20191226 2
We describe a new template-based method for docking flexible ligands such as macrocycles to proteins. It combines Monte-Carlo energy minimization on the manifold, a fast manifold search method, with BRIKARD for complex flexible ligand searching, and with the MELD accelerator of Replica-Exchange Molecular Dynamics simulations for atomistic degrees of freedom. Here we test the method in the Drug Design Data Resource blind Grand Challenge competition. This method was among the best performers in th ...[more]