DockECR: Open consensus docking and ranking protocol for virtual screening of small molecules.

ABSTRACT: The development of open computational pipelines to accelerate the discovery of treatments for emerging diseases allows finding novel solutions in shorter periods of time. Consensus molecular docking is one of these approaches, and its main purpose is to increase the detection of real actives within virtual screening campaigns. Here we present dockECR, an open consensus docking and ranking protocol that implements the exponential consensus ranking method to prioritize molecular candidates. The protocol uses four open source molecular docking programs: AutoDock Vina, Smina, LeDock and rDock, to rank the molecules. In addition, we introduce a scoring strategy based on the average RMSD obtained from comparing the best poses from each single program to complement the consensus ranking with info

SUBMITTER: Ochoa R 

PROVIDER: S-EPMC8442548 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature