COACH-D: improved protein-ligand binding sites prediction with refined ligand-binding poses through molecular docking.

ABSTRACT: The identification of protein-ligand binding sites is critical to protein function annotation and drug discovery. The consensus algorithm COACH developed by us represents one of the most efficient approaches to protein-ligand binding sites prediction. One of the most commonly seen issues with the COACH prediction are the low quality of the predicted ligand-binding poses, which usually have severe steric clashes to the protein structure. Here, we present COACH-D, an enhanced version of COACH by utilizing molecular docking to refine the ligand-binding poses. The input to the COACH-D server is the amino acid sequence or the three-dimensional structure of a query protein. In addition, the users can also submit their own ligand of interest. For each job submission, the COACH algorithm is first

SUBMITTER: Wu Q 

PROVIDER: S-EPMC6030866 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature