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Open Access

Further adventures in shape space

  • Paul Hawkins1,
  • AG Skillman1 and
  • A Nicholls1
Chemistry Central Journal20082(Suppl 1):P41

Published: 26 March 2008


Optimal PerformanceSuperior PerformanceVirtual ScreeningShape SimilarityActive Molecule

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.

Authors’ Affiliations

OpenEye Scientific Software, Santa Fe, USA


© Hawkins et al. 2008