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CoMSIA model was also significant with cross-validated coefficient (q2) and conventional coefficient (r2) of 0.636 and 0.986, respectively.
In CoMFA, Leave One Out (LOO) cross validated coefficients (q2), conventional coefficient (r2) and predicted correlation coefficient (r2pred) values were found to be 0.615, 0.990 and 0.930, respectively.
The best CoMFA model, representing steric and electrostatic fields, obtained for 30 training set molecules was statistically significant with cross-validated coefficient (q2) of 0.673 and conventional coefficient (r2) of 0.988.
CoMFA and CoMSIA models were found statistically significant with leave-one-out correlation coefficient (q2) of 0.627 and 0.598, respectively, cross validated coefficient (r2cv) of 0.644 and 0.563, respectively, and conventional coefficient (r2) of 0.867 and 0.865, respectively.
Conventional coefficient of nuclear reactor efficiency is about 0.3, and the steam (gas) turbine is about 0.9.
The conventional coefficient of determination R 2 ((q_{ext}^{2})) was used to evaluate the predictive power of each model on the external test set.
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The optimum models were all statistically significant with cross-validated coefficients (Q2) >0.5 and conventional coefficients (R2) >0.9, indicating that they were reliable enough for activity prediction.
The optimum CoMFA and CoMSIA models obtained for the training set were all statistically significant with cross-validated coefficients (q2) of 0.676 and 0.630 and conventional coefficients (r2) of 0.989 and 0.956, respectively.
The optimal CoMFA and CoMSIA models obtained for the training set were all statistically significant with cross-validated coefficients (q2) of 0.615, 0.591 and conventional coefficients (r2) of 0.901, 0.894, respectively.
Table 2 reports conventional coefficients from multivariate logistic regression models which include explanatory variables available across the NCDS, BHPS and UKHLSg.> -wrap-foot> NoteSignificantatt at ***99%, **95%, *90%.
The PPO inhibition activities of 29 newly synthesized compounds were tested and a predictive comparative molecular field analysis (CoMFA) model was established with the conventional correlation coefficient r2 = 0.980 and the cross-validated coefficient q2 = 0.518.
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