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

Authors: Greenidge P.A.; Weiser J.

Source: Mini Reviews in Medicinal Chemistry, Volume 1, Number 1, May 2001 , pp. 79-87(9)

Publisher: Bentham Science Publishers

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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

Language: English

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1389557013407223

Publication date: 2001-05-01

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The aim of Mini-Reviews in Medicinal Chemistry is to publish short reviews on the important recent developments in medicinal chemistry and allied disciplines.

The scope of Mini-Reviews in Medicinal Chemistry will cover all areas of medicinal chemistry including developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, drug targets, and natural product research and structure-activity relationship studies.

Mini-Reviews in Medicinal Chemistry is an essential journal for every medicinal and pharmaceutical chemist who wishes to be kept informed and up-to-date with the latest and most important developments.