A utility script for automating and integrating AutoDock and other associated programs for virtual screening.

AutoDock is one of the most widely used docking programs but, is under utilized for the purpose of virtual screening. In order to overcome the difficulties that arise during virtual screening with AutoDock especially for GUI users an attempt is taken to automate the entire docking process, starting...

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Detalles Bibliográficos
Autores principales: Sharma, Vikas, Pattanaik, Kiran Kumar, Jayprakash, Venkatesan, Basu, Arijit, Mishra, Nibha
Formato: Texto
Lenguaje:English
Publicado: Biomedical Informatics 2009
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2825580/
https://www.ncbi.nlm.nih.gov/pubmed/20198176
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author Sharma, Vikas
Pattanaik, Kiran Kumar
Jayprakash, Venkatesan
Basu, Arijit
Mishra, Nibha
author_facet Sharma, Vikas
Pattanaik, Kiran Kumar
Jayprakash, Venkatesan
Basu, Arijit
Mishra, Nibha
author_sort Sharma, Vikas
collection PubMed
description AutoDock is one of the most widely used docking programs but, is under utilized for the purpose of virtual screening. In order to overcome the difficulties that arise during virtual screening with AutoDock especially for GUI users an attempt is taken to automate the entire docking process, starting from grid map generation through ligand preparation and finally docking. Additional features from software like FILTER, OMEGA, ROCS and EON are also incorporated to create a complete virtual screening platform. The program completely reduced user intervention so that the program can be left unattended for longer period of time and there by improving the computational efficacy. AVAILABILITY: The script is available upon request from the authors
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spelling pubmed-28255802010-03-02 A utility script for automating and integrating AutoDock and other associated programs for virtual screening. Sharma, Vikas Pattanaik, Kiran Kumar Jayprakash, Venkatesan Basu, Arijit Mishra, Nibha Bioinformation Software AutoDock is one of the most widely used docking programs but, is under utilized for the purpose of virtual screening. In order to overcome the difficulties that arise during virtual screening with AutoDock especially for GUI users an attempt is taken to automate the entire docking process, starting from grid map generation through ligand preparation and finally docking. Additional features from software like FILTER, OMEGA, ROCS and EON are also incorporated to create a complete virtual screening platform. The program completely reduced user intervention so that the program can be left unattended for longer period of time and there by improving the computational efficacy. AVAILABILITY: The script is available upon request from the authors Biomedical Informatics 2009-09-06 /pmc/articles/PMC2825580/ /pubmed/20198176 Text en © 2009 Biomedical Informatics This is an open-access article, which permits unrestricted use, distribution, and reproduction in any medium, for non-commercial purposes, provided the original author and source are credited.
spellingShingle Software
Sharma, Vikas
Pattanaik, Kiran Kumar
Jayprakash, Venkatesan
Basu, Arijit
Mishra, Nibha
A utility script for automating and integrating AutoDock and other associated programs for virtual screening.
title A utility script for automating and integrating AutoDock and other associated programs for virtual screening.
title_full A utility script for automating and integrating AutoDock and other associated programs for virtual screening.
title_fullStr A utility script for automating and integrating AutoDock and other associated programs for virtual screening.
title_full_unstemmed A utility script for automating and integrating AutoDock and other associated programs for virtual screening.
title_short A utility script for automating and integrating AutoDock and other associated programs for virtual screening.
title_sort utility script for automating and integrating autodock and other associated programs for virtual screening.
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2825580/
https://www.ncbi.nlm.nih.gov/pubmed/20198176
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