Application of pocket modeling and k-nearest neighbor molecular field analysis (kNN-MFA) for designing of some anticoagulants: potential factor IXa inhibitors

The present communication deals with pharmacophore modeling, pocket modeling of the target site, and 3D QSAR analysis of 23 molecules of pyrazole-5-carboxamide from reported literature as factor IX inhibitors. The 3D QSAR analysis was carried out using k-nearest neighbor molecular field analysis (kNN-MFA) combined with various selection procedures. On the basis of QSAR analysis and pocket modeling data, a series of novel factor IXA inhibitors were designed, synthesized, and screened to validate the results of pharmacophore modeling and pocket modeling.