Skip to main content

Advertisement

Further adventures in shape space

Article metrics

  • 1027 Accesses

It has been a long-held assumption in ligand-based virtual screening that the bioactive conformation of a molecule is privileged. The assumption is that superior performance in 3D searching (pharmacophores, shape similarity) should be obtained when using the bioactive conformation of a query molecule for searching for other active molecules. A parallel assumption has been that extensive sampling of the conformational space of database molecules is necessary to obtain optimal performance for 3D ligand-based screening. Both of these assumptions will be critically assessed for ligand-based virtual screening carried out in shape space.

Author information

Correspondence to Paul Hawkins.

Rights and permissions

Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Reprints and Permissions

About this article

Cite this article

Hawkins, P., Skillman, A. & Nicholls, A. Further adventures in shape space. Chemistry Central Journal 2, P41 (2008) doi:10.1186/1752-153X-2-S1-P41

Download citation

Keywords

  • Optimal Performance
  • Superior Performance
  • Virtual Screening
  • Shape Similarity
  • Active Molecule