- Two CoMFA models and two CoMSIA models were built and yielded statistically significant and high predictabilities.
- The resulting CoMFA and CoMSIA models by computer-aided drug design had a cross validated coeffiecient q~2 of 0.703 and 0.717 respectively, which showed strong predictive ability .
- The docked conformations with the highest score were then extracted and used to build the 3D-QSAR models, with cross-validated r2cv values 0.716 and 0.762 for CoMFA and CoMSIA, respectively.
- Keywords CoMFA;CoMSIA;HPPD;tautomerism;active conformation;
- comparative molecular similarity index analysis (CoMSIA)
- comparative molecular similarity indices analysis (CoMSIA)