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. 2021 Apr 15;11(4):579. doi: 10.3390/biom11040579

Table 5.

Best models generated by AutoQSAR.

Training Set (%) Score r 2 SD q 2 RMSE N Fingerprint
70 0.85 0.85 0.40 0.82 0.37 2 Desc
72 0.90 0.89 0.32 0.90 0.29 2 Dendritic
74 0.82 0.82 0.44 0.78 0.39 2 Desc
76 0.81 0.81 0.43 0.78 0.40 2 Desc
78 0.81 0.81 0.43 0.78 0.40 2 Desc
80 0.82 0.82 0.43 0.91 0.26 2 Desc

Score: Performance considering training and test set predictive accuracies; r2: Coefficient of determination for the training set; SD: Standard deviation; q2: Predictive correlation coefficient for the test set (r²pred); RMSE: Root mean square error for the test set predictions; N: Optimum number of components.