A tool for the post data analysis of screened compounds derived from computer-aided docking scores

A method is described for the analysis of the results obtained from the docking studies applied on a protein target and small molecules chemical compounds as ligands from various sources using different docking tools. We show the use of Dempster Shafer Theory (DST) to select the high ranking top com...

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Autores principales: Rao, Gali Nageswara, Rao, Allam Appa, Rao, Peri Srinivasa, Muppalaneni, Naresh Babu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2013
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3602891/
https://www.ncbi.nlm.nih.gov/pubmed/23519364
http://dx.doi.org/10.6026/97320630009207
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author Rao, Gali Nageswara
Rao, Allam Appa
Rao, Peri Srinivasa
Muppalaneni, Naresh Babu
author_facet Rao, Gali Nageswara
Rao, Allam Appa
Rao, Peri Srinivasa
Muppalaneni, Naresh Babu
author_sort Rao, Gali Nageswara
collection PubMed
description A method is described for the analysis of the results obtained from the docking studies applied on a protein target and small molecules chemical compounds as ligands from various sources using different docking tools. We show the use of Dempster Shafer Theory (DST) to select the high ranking top compounds for further analysis and consideration. AVAILABILITY: Application is freely available at http://allamapparao.org/dst/
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spelling pubmed-36028912013-03-21 A tool for the post data analysis of screened compounds derived from computer-aided docking scores Rao, Gali Nageswara Rao, Allam Appa Rao, Peri Srinivasa Muppalaneni, Naresh Babu Bioinformation Software A method is described for the analysis of the results obtained from the docking studies applied on a protein target and small molecules chemical compounds as ligands from various sources using different docking tools. We show the use of Dempster Shafer Theory (DST) to select the high ranking top compounds for further analysis and consideration. AVAILABILITY: Application is freely available at http://allamapparao.org/dst/ Biomedical Informatics 2013-02-21 /pmc/articles/PMC3602891/ /pubmed/23519364 http://dx.doi.org/10.6026/97320630009207 Text en © 2013 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
Rao, Gali Nageswara
Rao, Allam Appa
Rao, Peri Srinivasa
Muppalaneni, Naresh Babu
A tool for the post data analysis of screened compounds derived from computer-aided docking scores
title A tool for the post data analysis of screened compounds derived from computer-aided docking scores
title_full A tool for the post data analysis of screened compounds derived from computer-aided docking scores
title_fullStr A tool for the post data analysis of screened compounds derived from computer-aided docking scores
title_full_unstemmed A tool for the post data analysis of screened compounds derived from computer-aided docking scores
title_short A tool for the post data analysis of screened compounds derived from computer-aided docking scores
title_sort tool for the post data analysis of screened compounds derived from computer-aided docking scores
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3602891/
https://www.ncbi.nlm.nih.gov/pubmed/23519364
http://dx.doi.org/10.6026/97320630009207
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