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

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

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 Ca2+ antagonists (such as 2) that have a similar activity to 1 (a known T‐channel blocking agent) in...

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Veröffentlicht in:Angewandte Chemie International Edition 1999-10, Vol.38 (19), p.2894-2896
Hauptverfasser: Schneider, Gisbert, Neidhart, Werner, Giller, Thomas, Schmid, Gerard
Format: Artikel
Sprache:eng
Schlagworte:
Computer chemistry
Drug research
Structure-activity relationships
Virtual screening
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Zusammenfassung: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 Ca2+ 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.
ISSN:1433-7851
1521-3773
DOI:10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F