UFSRAT: Ultra-Fast Shape Recognition with Atom Types –The Discovery of Novel Bioactive Small Molecular Scaffolds for FKBP12 and 11βHSD1

MOTIVATION: Using molecular similarity to discover bioactive small molecules with novel chemical scaffolds can be computationally demanding. We describe Ultra-fast Shape Recognition with Atom Types (UFSRAT), an efficient algorithm that considers both the 3D distribution (shape) and electrostatics of...

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Detalles Bibliográficos
Autores principales: Shave, Steven, Blackburn, Elizabeth A., Adie, Jillian, Houston, Douglas R., Auer, Manfred, Webster, Scott P., Taylor, Paul, Walkinshaw, Malcolm D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4319890/
https://www.ncbi.nlm.nih.gov/pubmed/25659145
http://dx.doi.org/10.1371/journal.pone.0116570

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4319890/
https://www.ncbi.nlm.nih.gov/pubmed/25659145
http://dx.doi.org/10.1371/journal.pone.0116570

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