UFSRAT: Ultra-fast Shape Recognition with Atom Types--the discovery of novel bioactive small molecular scaffolds for FKBP12 and 11βHSD1.

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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Bibliographic Details
Main Authors: Steven Shave, Elizabeth A Blackburn, Jillian Adie, Douglas R Houston, Manfred Auer, Scott P Webster, Paul Taylor, Malcolm D Walkinshaw
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2015-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC4319890?pdf=render

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http://europepmc.org/articles/PMC4319890?pdf=render

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