Table 3. Performances of GXLE, MM/GBSA, X-Score, AutoDock Vina, and PSH-ML Evaluated against a Set Consisting of 10 Selected Diverse Biological Targets^a.

method		GXLE		MM/GBSA		X-score		AutoDock Vina		PSH-ML
test target	number	Rp	Rs	Rp	Rs	Rp	Rs	Rp	Rs	Rp	Rs
BACE-1	73	0.833	0.746	0.836	0.783	0.810	0.711	0.660	0.710	0.836	0.752
CHK1	15	0.777	0.737	0.687	0.293	0.736	0.564	0.876	0.787	0.924	0.755
DPP4	13	0.467	0.399	0.197	0.250	0.456	0.285	0.191	0.316	0.711	0.301
ER	7	0.844	0.857	0.794	0.786	0.642	0.857	0.601	0.750	0.391	0.571
LTA-4H	22	0.770	0.873	0.700	0.749	0.774	0.859	0.606	0.613	0.769	0.894
P38a	18	0.793	0.780	0.689	0.706	0.814	0.851	0.765	0.764	0.849	0.685
PPAR	11	0.750	0.645	0.485	0.600	0.756	0.581	0.734	0.573	0.528	0.509
PTP1B	14	0.675	0.737	–0.292	–0.189	0.713	0.724	–0.025	0.070	0.526	0.530
thrombin	15	0.840	0.679	0.926	0.821	0.823	0.707	0.621	0.546	0.874	0.732
renin	22	0.611	0.514	–0.165	0.225	0.398	0.463	0.187	0.213	0.601	0.423
average values		0.736	0.697	0.486	0.502	0.692	0.660	0.522	0.534	0.701	0.615

^aBACE-1, β-secretase 1; CHK1, serine/threonine-protein kinase chk1; DPP4, dipeptidyl peptidase 4; ER, estrogen receptor; LTA-4H, leukotriene A-4 hydrolase; P38a, mitogen-activated protein kinase 14; PPAR-γ, peroxisome proliferator-activated receptor; and PTP1B, protein tyrosine phosphatase 1B.