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.
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.
Greenidge
P A
PA
Thrombosis Research Institute, Emanuelle Kaye Building, Manresa Road, London, SW3 6LR, UK. Paulette.Greenidge@denovopharma.com
Weiser
J
J
D015761:4-Aminopyridine / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D002384:Catalysis; D015195:Drug Design; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013917:Thrombin / Q000037:antagonists & inhibitors*
D015761:4-Aminopyridine; D013917:Thrombin