TY - JOUR
AU - 
AB - Citation: Shave S, Blackburn EA, Adie J, Houston Motivation DR, Auer M, Webster SP, et al. (2015) UFSRAT: Ultra-Fast Shape Recognition with Atom Types – Using molecular similarity to discover bioactive small molecules with novel chemical scaf- The Discovery of Novel Bioactive Small Molecular folds can be computationally demanding. We describe Ultra-fast Shape Recognition with Scaffolds for FKBP12 and 11βHSD1. PLoS ONE 10 Atom Types (UFSRAT), an efficient algorithm that considers both the 3D distribution (2): e0116570. doi:10.1371/journal.pone.0116570 (shape) and electrostatics of atoms to score and retrieve molecules capable of making Academic Editor: Annalisa Pastore, National Insti- similar interactions to those of the supplied query. tute for Medical Research, Medical Research Council, London, UNITED KINGDOM Results Received: July 22, 2014 Computational optimization and pre-calculation of molecular descriptors enables a query Accepted: November 15, 2014 molecule to be run against a database containing 3.8 million molecules and results returned Published: February 6, 2015 in under 10 seconds on modest hardware. UFSRAT has been used in pipelines to identify Copyright: © 2015 Shave et al. This is an open ac- bioactive molecules for two clinically relevant drug targets; FK506-Binding Protein 12 and cess article distributed under the terms of the 11β-hydroxysteroid 
TI - UFSRAT: Ultra-Fast Shape Recognition with Atom Types –The Discovery of Novel Bioactive Small Molecular Scaffolds for FKBP12 and 11βHSD1
JF - PLoS ONE
DO - 10.1371/journal.pone.0116570
DA - 2015-02-06
UR - https://www.deepdyve.com/lp/unpaywall/ufsrat-ultra-fast-shape-recognition-with-atom-types-the-discovery-of-xF0n5KxEc9
DP - DeepDyve
ER -