Title
Pharao : pharmacophore alignment and optimization
Author
Faculty/Department
Faculty of Pharmaceutical, Biomedical and Veterinary Sciences. Pharmacy
Publication type
article
Publication
Guildford ,
Subject
Mathematics
Chemistry
Biology
Computer. Automation
Source (journal)
Journal of molecular graphics and modelling. - Guildford
Volume/pages
27(2008) :2 , p. 161-169
ISSN
1093-3263
ISI
000260886200008
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Abstract
Within the context of early drug discovery, a new pharmacophore-based tool to score and align small molecules (Pharao) is described. The tool is built on the idea to model pharmacophoric features by Gaussian 3D volumes instead of the more common point or sphere representations. The smooth nature of these continuous functions has a beneficent effect on the optimization problem introduced during alignment. The usefulness of Pharao is illustrated by means of three examples: a virtual screening of trypsin-binding ligands, a virtual screening of phosphodiesterase 5-binding ligands, and an investigation of the biological relevance of an unsupervised clustering of small ligands based on Pharao. (C) 2008 Elsevier Inc. All rights reserved.
E-info
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