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oai:gredos.usal.es:10366/1452192025-04-30T19:22:13Zcom_10366_4191com_10366_4055com_10366_3946com_10366_3823com_10366_4386com_10366_4349com_10366_133043com_10366_4576com_10366_3897com_10366_3824col_10366_4192col_10366_4387col_10366_135272col_10366_3898

García Pérez Teijón, Carlos Antonio Peláez Lamamie de C. Arroyo, Rafael Therón Sánchez, Roberto López Pérez, José Luis 2021-02-10T09:11:05Z 2021-02-10T09:11:05Z 2017 García Pérez, C. ; Peláez R. [et al.] (2017). JADOPPT: java based AutoDock preparing and processing tool. Bioinformatics, 33(4), pp. 583-585. doi: 10.1093/bioinformatics/btw677 1367-4803 http://hdl.handle.net/10366/145219 10.1093/bioinformatics/btw677 1460-2059 [EN]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. eng http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Attribution-NonCommercial-NoDerivatives 4.0 Internacional AutoDock Software package JADOPPT Clustering methods JADOPPT: java based AutoDock preparing and processing tool info:eu-repo/semantics/article