Table 7.

Calculated discriminative power (DP) from cross validation using LPDB160 after training on the five random cross-validation subgroups of LPDB160.^*

Trial	LIE(GBMV)			S1			S2			S2h
	Training		Validation	Training		Validation	Training		Validation	Training		Validation
	AUE	R2	DP	AUE	R2	DP	AUE	R2	DP	AUE	R2	DP
all	2.45	0.44	−1.58	1.96	0.41	−0.12	1.77	0.52	−1.44	1.81	0.49	−1.38
1	2.38	0.46	−1.61	2.05	0.38	−0.14	1.76	0.53	−1.58	1.81	0.50	−1.38
2	2.51	0.41	−1.19	1.87	0.43	−0.12	1.76	0.51	−1.15	1.78	0.50	−1.15
3	2.36	0.48	−2.44	1.95	0.46	−0.21	1.78	0.53	−2.32	1.85	0.50	−2.35
4	2.47	0.43	−1.29	1.92	0.39	−0.09	1.71	0.53	−0.93	1.73	0.51	−1.01
5	2.46	0.46	−1.37	2.01	0.41	−0.09	1.74	0.54	−0.97	1.84	0.49	−1.03
Avg	2.44	0.45	−1.58	1.96	0.41	−0.13	1.75	0.53	−1.39	1.80	0.50	−1.39

^*AUE is in units of kcal/mol.