"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening.

Angew Chem Int Ed Engl

F. Hoffmann-La Roche Ltd, Pharmaceuticals Division, CH-4070 Basel (Switzerland).

Published: October 1999

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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