Further adventures in shape space
نویسندگان
چکیده
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. from 3rd German Conference on Chemoinformatics Goslar, Germany. 11-13 November 2007
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عنوان ژورنال:
دوره 2 شماره
صفحات -
تاریخ انتشار 2008