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Molecules 2015, 20(6), 9977-9993; doi:10.3390/molecules20069977

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations

1
Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, via Marzolo 5, Padova 35131, Italy
2
INFIQC—Organic Chemistry Department, School of Chemical Sciences, National University of Cordoba, Cordoba, CP 5000, Argentine
*
Author to whom correspondence should be addressed.
Academic Editor: Rino Ragno
Received: 31 March 2015 / Revised: 5 May 2015 / Accepted: 21 May 2015 / Published: 29 May 2015
(This article belongs to the Special Issue Molecular Docking in Drug Design)
View Full-Text   |   Download PDF [1203 KB, uploaded 29 May 2015]   |  

Abstract

Virtual screening (VS) is a computational methodology that streamlines the drug discovery process by reducing costs and required resources through the in silico identification of potential drug candidates. Structure-based VS (SBVS) exploits knowledge about the three-dimensional (3D) structure of protein targets and uses the docking methodology as search engine for novel hits. The success of a SBVS campaign strongly depends upon the accuracy of the docking protocol used to select the candidates from large chemical libraries. The identification of suitable protocols is therefore a crucial step in the setup of SBVS experiments. Carrying out extensive benchmark studies, however, is usually a tangled task that requires users’ proficiency in handling different file formats and philosophies at the basis of the plethora of existing software packages. We present here DockBench 1.0, a platform available free of charge that eases the pipeline by automating the entire procedure, from docking benchmark to VS setups. In its current implementation, DockBench 1.0 handles seven docking software packages and offers the possibility to test up to seventeen different protocols. The main features of our platform are presented here and the results of the benchmark study of human Checkpoint kinase 1 (hChk1) are discussed as validation test. View Full-Text
Keywords: molecular docking; docking benchmark; virtual screening; structure-based drug design molecular docking; docking benchmark; virtual screening; structure-based drug design
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Cuzzolin, A.; Sturlese, M.; Malvacio, I.; Ciancetta, A.; Moro, S. DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations. Molecules 2015, 20, 9977-9993.

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