Pharmacophore definition and 3D searches

T Langer; G Wolber

doi:10.1016/j.ddtec.2004.11.015

Pharmacophore definition and 3D searches

Drug Discov Today Technol. 2004 Dec;1(3):203-7. doi: 10.1016/j.ddtec.2004.11.015.

Authors

T Langer¹, G Wolber²

Affiliations

¹ Computer Aided Molecular Design Group, Institute of Pharmacy, University of Innsbruck, Innrain 52, A-6020 Innsbruck, Austria. Electronic address:thierry-langer@uibk.ac.at.
² Inte:Ligand GmbH, Clemens Maria Hofbauer-G. 6, A-2344 Maria Enzersdorf, Austria. Electronic address:http://pharmazie.uibk.ac.at/CAMD.

PMID: 24981486
DOI: 10.1016/j.ddtec.2004.11.015

Abstract

The most common pharmacophore building concepts based on either 3D structure of the target or ligand information are discussed together with the application of such models as queries for 3D database search. An overview of the key techniques available on the market is given and differences with respect to algorithms used and performance obtained are highlighted. Pharmacophore modelling and 3D database search are shown to be successful tools for enriching screening experiments aimed at the discovery of novel bio-active compounds.: