“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
Gisbert Schneider(Roche (Switzerland)), Werner Neidhart(Roche (Switzerland)), Thomas Giller(Roche (Switzerland)), Gerard M. Schmid(Roche (Switzerland))
Angewandte Chemie International Edition
October 4, 1999
Cited by 689
Abstract
A chemically advanced template search (CATS) based on topological pharmacophore models has been developed as a technique for virtual screening. This technique has successfully identified novel potent Ca(2+) antagonists (such as 2) that have a similar activity to 1 (a known T-channel blocking agent) in a library of several hundred thousand compounds on the basis of a correlation vector representation.
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