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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