Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.

ABSTRACT: Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations. The success of ensemble docking often requires the careful selection of complementary protein conformations, through docking and scoring of known co-crystallized ligands. False positives, in which a ligand in a wrong pose achieves a better docking score than that of native pose, arise as additional protein conformations are added. In the current study, we developed a new ligand-biased ensemble receptor docking method and composite scoring function which combine the use of ligand-based atomic property field (APF) method with receptor structure-based docking. This method helps us to cor

SUBMITTER: Lam PC 

PROVIDER: S-EPMC5767200 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature