AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series

AnalogExplorer is a computational methodology for the extraction and organization of series of structural analogs from compound data sets and their graphical analysis. The method is suitable for the analysis of large analog series originating from lead optimization programs. Herein we report AnalogE...

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Detalles Bibliográficos
Autores principales: Hu, Ye, Zhang, Bijun, Vogt, Martin, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: F1000Research 2015
Materias:
Method Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4743145/
https://www.ncbi.nlm.nih.gov/pubmed/26913194
http://dx.doi.org/10.12688/f1000research.7146.1
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author Hu, Ye
Zhang, Bijun
Vogt, Martin
Bajorath, Jürgen
author_facet Hu, Ye
Zhang, Bijun
Vogt, Martin
Bajorath, Jürgen
author_sort Hu, Ye
collection PubMed
description AnalogExplorer is a computational methodology for the extraction and organization of series of structural analogs from compound data sets and their graphical analysis. The method is suitable for the analysis of large analog series originating from lead optimization programs. Herein we report AnalogExplorer2 designed to explicitly take stereochemical information during graphical analysis into account and describe a freely available deposition of the original AnalogExplorer program, AnalogExplorer2, and exemplary compound sets to illustrate their use.
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spelling pubmed-47431452016-02-23 AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series Hu, Ye Zhang, Bijun Vogt, Martin Bajorath, Jürgen F1000Res Method Article AnalogExplorer is a computational methodology for the extraction and organization of series of structural analogs from compound data sets and their graphical analysis. The method is suitable for the analysis of large analog series originating from lead optimization programs. Herein we report AnalogExplorer2 designed to explicitly take stereochemical information during graphical analysis into account and describe a freely available deposition of the original AnalogExplorer program, AnalogExplorer2, and exemplary compound sets to illustrate their use. F1000Research 2015-10-09 /pmc/articles/PMC4743145/ /pubmed/26913194 http://dx.doi.org/10.12688/f1000research.7146.1 Text en Copyright: © 2015 Hu Y et al. http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Method Article
Hu, Ye
Zhang, Bijun
Vogt, Martin
Bajorath, Jürgen
AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
title AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
title_full AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
title_fullStr AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
title_full_unstemmed AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
title_short AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series
title_sort analogexplorer2 – stereochemistry sensitive graphical analysis of large analog series
topic Method Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4743145/
https://www.ncbi.nlm.nih.gov/pubmed/26913194
http://dx.doi.org/10.12688/f1000research.7146.1
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