3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions

Table 3 Performance of the steroid and universal 3D-QSAR models

Data set	Value	Steroid	Generalized
Data set	Value	Steroid	Whole	Steroid	Azaheterocycle
Training	Data no.	122	209	122	87
	R²	0.78	0.73	0.78	0.60
	Q²	0.76	0.75^a	NA^b	NA
	MAE	0.326	0.449	0.328	0.619
External validation	Data no.	53	90	53	37
	R²	0.77	0.72	0.76	0.59
	MAE	0.365	0.496	0.377	0.667

^a1.0 and 0.1 weight values were used for steroid and azaheterocycle data, respectively, during training process
^bNot applicable

ISSN: 1758-2946