EDock: blind protein-ligand docking by replica-exchange monte carlo simulation.

ABSTRACT: Protein-ligand docking is an important approach for virtual screening and protein function annotation. Although many docking methods have been developed, most require a high-resolution crystal structure of the receptor and a user-specified binding site to start. This information is, however, not available for the majority of unknown proteins, including many pharmaceutically important targets. Developing blind docking methods without predefined binding sites and working with low-resolution receptor models from protein structure prediction is thus essential. In this manuscript, we propose a novel Monte Carlo based method, EDock, for blind protein-ligand docking. For a given protein, binding sites are first predicted by sequence-profile and substructure-based comparison searches with initial

SUBMITTER: Zhang W 

PROVIDER: S-EPMC7251717 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature