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  • Oral presentation
  • Open Access

3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance?

Journal of Cheminformatics20102 (Suppl 1) :O10

  • Published:


  • Chemical Feature
  • Drug Design
  • Virtual Screening
  • Recognition Technique
  • Screen Result

Virtual screening using three-dimensional arrangements of chemical features (3D pharmacophores) has become an important method in computer-aided drug design. Although frequently used, considerable differences exist in the interpretation of these chemical features and their corresponding 3D overlay algorithms. We have recently developed an efficient and accurate 3D alignment algorithm based on a pattern recognition technique [1]. In the presented work, we extend this algorithm to be used for high-performance virtual database screening and investigate, whether applying this geometrically more accurate 3D alignment algorithm improves virtual screening results over conventional incremental n-point distance matching approaches.

Authors’ Affiliations

Institute of Pharmacy, Dept. Pharmaceutical Chemistry, University of Innsbruck, Innrain 52, 6020 Innsbruck, Austria
Inte:Ligand GmbH, Mariahilferstrasse 74B/11, A-1070 Vienna, Austria


  1. Wolber G, Dornhofer A, Langer T: Efficient overlay of small molecules using 3-D pharmacophores. J Comput-Aided Mol Design. 2006, 20 (12): 773-788. 10.1007/s10822-006-9078-7.View ArticleGoogle Scholar


© Gerhard et al; licensee BioMed Central Ltd. 2010

This article is published under license to BioMed Central Ltd.