Authors and Affiliations
OpenEye Scientific Software, 9, Bisbee Court, Santa Fe, New Mexico, USA
Paul Hawkins, AG Skillman & A Nicholls
Chemistry Central Journal volume 2, Article number: P41 (2008)
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.
Hawkins, P., Skillman, A. & Nicholls, A. Further adventures in shape space. Chemistry Central Journal 2 (Suppl 1), P41 (2008). https://doi.org/10.1186/1752-153X-2-S1-P41