In all, the CoMFA and CoMSIA models we constructed possess high predicted inhibitory activity of test set for CoMFA and CoMSIA models are shown in Figure 5, showing that the predicted activities were in good agreement with the original data and the reliable CoMFA and CoMSIA models have a robust external predictive ability
In all, the CoMFA and CoMSIA models we constructed possess high predicted inhibitory activity of test set for CoMFA and CoMSIA models are shown in Figure 5, showing that the predicted activities were in good agreement with the original data and the reliable CoMFA and CoMSIA models have a robust external predictive ability. Open in a separate window Figure 5 Plot of predicted experimental values of (a) Z-FL-COCHO CoMFA model 2 and (b) CoMSIA models 4, 5 and 6. Table 2 Statistics summary of CoMFA and CoMSIA models. Z-FL-COCHO numbers of compounds. 2YAC) [18] was used as a template to build the 3D structures for both training and test set compounds. The partial charge was calculated with Gasteiger-Hckel method. The common structure was constraint for each compound and only the…