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
Descripción
Sumario: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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