3D-QSAR studies on Pyrido[2,3-d]pyrimidine Derivatives as Fibroblast Growth Factor Receptor 1 Inhibitors: Application of Molecular Field Analysis (MFA)

Abstract

Three-dimensional quantitative structure–activity relationship (3D-QSAR) models were developed for 77 pyrido[2,3-d]pyrimidines derivatives, inhibiting fibroblast growth factor receptor 1 (FGFR1). The QSAR model was developed using 56 compounds and its predictive ability was assessed using a test set of 21 compounds. The predictive 3D-QSAR models have conventional r2 values of 0.920 for MFA and the cross-validated coefficient r2cv values of 0.884 for MFA. The results of 3D-QSAR methodologies provide a powerful tool directed to the design of potent and selective pyrido[2,3-d]pyrimidines inhibitors.