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

doi:10.2174/1389557013407223

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

Mini Rev Med Chem. 2001 May;1(1):79-87. doi: 10.2174/1389557013407223.

Authors

P A Greenidge¹, J Weiser

Affiliation

¹ Thrombosis Research Institute, Emanuelle Kaye Building, Manresa Road, London, SW3 6LR, UK. [email protected]

PMID: 12369993
DOI: 10.2174/1389557013407223

Abstract

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

Publication types

Review

MeSH terms

4-Aminopyridine / analogs & derivatives*
4-Aminopyridine / chemical synthesis
4-Aminopyridine / chemistry
4-Aminopyridine / pharmacology*
Catalysis
Drug Design
Models, Molecular
Molecular Conformation
Molecular Structure
Quantitative Structure-Activity Relationship*
Software*
Thrombin / antagonists & inhibitors*

Substances

4-Aminopyridine
Thrombin