Literature DB >> 27797779

JADOPPT: java based AutoDock preparing and processing tool.

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.
© The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

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Year:  2017        PMID: 27797779     DOI: 10.1093/bioinformatics/btw677

Source DB:  PubMed          Journal:  Bioinformatics        ISSN: 1367-4803            Impact factor:   6.937


  4 in total

1.  Methoxy and bromo scans on N-(5-methoxyphenyl) methoxybenzenesulphonamides reveal potent cytotoxic compounds, especially against the human breast adenocarcinoma MCF7 cell line.

Authors:  Myriam González; María Ovejero-Sánchez; Alba Vicente-Blázquez; Manuel Medarde; Rogelio González-Sarmiento; Rafael Peláez
Journal:  J Enzyme Inhib Med Chem       Date:  2021-12       Impact factor: 5.051

2.  The Masked Polar Group Incorporation (MPGI) Strategy in Drug Design: Effects of Nitrogen Substitutions on Combretastatin and Isocombretastatin Tubulin Inhibitors.

Authors:  Myriam González; Younes Ellahioui; Raquel Álvarez; Laura Gallego-Yerga; Esther Caballero; Alba Vicente-Blázquez; Laura Ramudo; Miguel Marín; Cristina Sanz; Manuel Medarde; Rafael Pelaéz
Journal:  Molecules       Date:  2019-11-26       Impact factor: 4.411

3.  Microtubule Destabilizing Sulfonamides as an Alternative to Taxane-Based Chemotherapy.

Authors:  Myriam González; María Ovejero-Sánchez; Alba Vicente-Blázquez; Raquel Álvarez; Ana B Herrero; Manuel Medarde; Rogelio González-Sarmiento; Rafael Peláez
Journal:  Int J Mol Sci       Date:  2021-02-14       Impact factor: 5.923

4.  AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4.

Authors:  Mario S Valdés-Tresanco; Mario E Valdés-Tresanco; Pedro A Valiente; Ernesto Moreno
Journal:  Biol Direct       Date:  2020-09-16       Impact factor: 4.540

  4 in total

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