| Literature DB >> 27797779 |
Carlos García-Pérez1,2, Rafael Peláez3,4,5, Roberto Therón2, José Luis López-Pérez3.
Abstract
Motivation: AutoDock is a very popular software package for docking and virtual screening. However, currently it is hard work to visualize more than one result from the virtual screening at a time. To overcome this limitation we have designed JADOPPT, a tool for automatically preparing and processing multiple ligand-protein docked poses obtained from AutoDock. It allows the simultaneous visual assessment and comparison of multiple poses through clustering methods. Moreover, it permits the representation of reference ligands with known binding modes, binding site residues, highly scoring regions for the ligand, and the calculated binding energy of the best ranked results. Availability and Implementation: JADOPPT, supplementary material (Case Studies 1 and 2) and video tutorials are available at http://visualanalytics.land/cgarcia/JADOPPT.html. Contacts: carlosgarcia@usal.es or pelaez@usal.es. Supplementary information: Supplementary data are available at Bioinformatics online.Mesh:
Substances:
Year: 2017 PMID: 27797779 DOI: 10.1093/bioinformatics/btw677
Source DB: PubMed Journal: Bioinformatics ISSN: 1367-4803 Impact factor: 6.937