ReverseDock: a web server for blind docking of a single ligand to multiple protein targets using AutoDock Vina.

ABSTRACT: Several platforms exist to perform molecular docking to computationally predict binders to a specific protein target from a library of ligands. The reverse, that is, docking a single ligand to various protein targets, can currently be done by very few web servers, which limits the search to a small set of pre-selected human proteins. However, the possibility to in silico predict which targets a compound identified in a high-throughput drug screen bind would help optimize and reduce the costs of the experimental workflow needed to reveal the molecular mechanism of action of a ligand. Here, we present ReverseDock, a blind docking web server based on AutoDock Vina specifically designed to allow users with no computational expertise to dock a ligand to 100 protein structures of their ch

SUBMITTER: Krause F 

PROVIDER: S-EPMC10594994 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature