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Título
JADOPPT: java based AutoDock preparing and processing tool
Autor(es)
Materia
AutoDock
Software package
JADOPPT
Clustering methods
Clasificación UNESCO
1203.17 Informática
Fecha de publicación
2017
Editor
Bioinformatics
Citación
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
Resumen
[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.
URI
ISSN
1367-4803
DOI
10.1093/bioinformatics/btw677
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