A Comparison of Methods for Pharmacophore Generation with the Catalyst Software and their Use for 3D-QSAR Application to a Set of 4-Aminopyridine Thrombin Inhibitors

Publisher： Bentham Science Publishers

E-ISSN： 1875-5607|1|1|79-87

ISSN： 1389-5575

Source： Mini Reviews in Medicinal Chemistry, Vol.1, Iss.1, 2001-05, pp. : 79-87

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Abstract

The method of structure-based pharmacophores for use in 3D-QSAR as implemented by Gillner and Greenidge (6) is further examined. Conformational models are generated using both Catalyst (3) and Macromodel (7). K i estimates obtained with the pharmacophore models are compared with observed values for a set of 4-aminopyridine thrombin inhibitors (8).

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