Abstract
Three-dimensional quantitative structure activity relationship (3D-QSAR) models was developed using molecular field analysis (MFA) for 36 anilinoquinazoline derivatives, inhibiting c-Src kinase. The QSAR model was developed using 29 compounds and its predictive ability was assessed using a test set of seven compounds. The predictive 3D-QSAR model has conventional r 2 values of 0.961 while the cross-validated coefficient q 2 and bootstrap correlation coefficient r BS 2 values of 0.910 and 0.957, respectively. The developed model provides a powerful tool to design potent c-Src inhibitors as novel antitumor agents. Six new inhibitors were designed and their pIC50 were predicted.
Published Version
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