Publication
Title
Pharao : pharmacophore alignment and optimization
Author
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.
Language
English
Source (journal)
Journal of molecular graphics and modelling. - Guildford
Publication
Guildford : 2008
ISSN
1093-3263
Volume/pages
27:2(2008), p. 161-169
ISI
000260886200008
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 11.12.2013
Last edited 02.11.2017