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. 2020 Nov 11;11:579768. doi: 10.3389/fphar.2020.579768

Table 2.

The summary of the screening power of molecular docking in glide for nine IDH1^R132H crystal structures for validation set.

PDB ID	SP Precision								XP Precision
PDB ID	p value	AUC-ROC	RIE	EF^1%	EF^2%	EF^5%	EF^10%	EF^20%	p value	AUC-ROC	RIE	EF^1%	EF^2%	EF^5%	EF^10%	EF^20%
4UMX	3.51x10^-100	0.53	0.37	0.47	0.35	0.33	0.33	0.43	1.16x10^-45	0.88	7.5	13	14	9.3	6.2	3.9
5L57	1.84x10^-6	0.7	1.06	0.95	0.95	0.95	0.97	1.4	6.15x10^-8	0.76	2.15	0.71	1.3	2	2.5	2.4
5L58	5.20x10^-21	0.76	2.21	0.94	2.4	2.6	1.9	2	1.81x10^-15	0.82	4.52	6.8	7.3	5.3	4	2.9
5LGE	1.25x10^-3	0.72	1.31	0.71	0.83	1	1.4	1.8	1.08x10^-10	0.77	2.61	3.8	3.1	2.5	2.6	2.4
5SUM	5.67x10^-17	0.77	1.86	0.71	1.4	1.6	1.9	2.2	2.50x10^-16	0.84	3.48	0.71	1.5	3.5	4.2	3.6
5SVF	7.33x10^-87	0.91	10.38	31	24	12	7.2	4	8.91x10^-87	0.95	14.95	62	39	17	9	4.6
5TQH	3.14x10^-106	0.92	11.82	50	30	13	7.1	4.1	6.09x10^-102	0.96	15.76	74	43	18	9	4.6
6ADG	1.12x10^-50	0.9	9.4	31	22	11	6.4	4	1.60x10^-44	0.9	9.56	29	21	11	6.7	4
6B0Z	2.42x10^-135	0.96	12.88	46	30	15	8.3	4.7	2.33x10^-96	0.96	15.43	70	41	18	8.9	4.5