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

P.   A.   Greenidge; J.      Weiser

Mini-Reviews in Medicinal Chemistry

Author(s): P. A. Greenidge and J. Weiser

DOI: 10.2174/1389557013407223

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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

Page: [79 - 87] Pages: 9

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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).

Keywords: Pharmacophore Generation, Aminopyridine Thrombin Inhibitors, Hydrogen bond donors, Born based, 1UVT crystal structure, atomic van der Waals radii

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