Computational Molecular Modeling of Pin1 Inhibition Activity of Quinazoline, Benzophenone, and Pyrimidine Derivatives

Table 1

The five most robust models based on regression coefficients and MAE values for adjusting, cross validation, and test set estimated by using Weka 3.8.

Model		LR 1	LR 2	LR 3	LR 4	RF1
Num. var.		8	7	9	9	8
Adjust		0.781	0.843	0.889	0.910	0.978
	MAEADJ	0.157	0.131	0.108	0.099	0.089
Cross validation		0.684	0.773	0.755	0.819	0.514
	MAECV	0.190	0.162	0.159	0.143	0.249
Test set		0.645	0.819	0.922	0.841	0.962
	MAEEXT	0.211	0.129	0.098	0.156	0.189