Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits

BACKGROUND: After performing a fragment based screen the resulting hits need to be prioritized for follow-up structure elucidation and chemistry. This paper describes a new similarity metric, Atom-Atom-Path (AAP) similarity that is used in conjunction with the Directed Sphere Exclusion (DISE) cluste...

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Detalles Bibliográficos
Autores principales: Gobbi, Alberto, Giannetti, Anthony M, Chen, Huifen, Lee, Man-Ling
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2015
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4392110/
https://www.ncbi.nlm.nih.gov/pubmed/25866564
http://dx.doi.org/10.1186/s13321-015-0056-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4392110/
https://www.ncbi.nlm.nih.gov/pubmed/25866564
http://dx.doi.org/10.1186/s13321-015-0056-8

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