TABLE 3.

MCC, Accuracy (ACC), AUC, Precision, Sensitivity (SE) and Specificity (SP) values of the classification models generated by combining the LB descriptors with the scoring functions calculated from each docking and rescoring calculation.

Evaluation metric	Best poses + LB descriptors				Average scores + LB descriptors
	PLANTS	LiGen	GOLD	Consensus	PLANTS	LiGen	GOLD	Consensus
MCC	0.52	0.49	0.51	0.49	0.54	0.52	0.54	0.52
ACC	0.77	0.75	0.76	0.75	0.78	0.77	0.78	0.77
AUC	0.85	0.83	0.85	0.83	0.86	0.85	0.86	0.85
Precision	0.77	0.75	0.76	0.75	0.78	0.77	0.78	0.77
SE	0.84	0.84	0.84	0.85	0.84	0.85	0.84	0.85
SP	0.67	0.64	0.66	0.62	0.69	0.66	0.69	0.65