Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach

Table 4

AutoDock 4, XP, and SP binding scores (kcal/mol) for docking studies of the training set.

Ligand	AutoDock 4		SP GlideScore		XP GlideScore
	2CMA	2QBP	2CMA	2QBP	2CMA	2QBP
1	−12.05	−9.83	−8.90	−4.71	−8.87	−7.28
2	−12.37	−10.34	−8.69	−4.05	−8.15	−5.23
3	−12.43	−11.33	−10.00	−4.05	−10.40	−5.03
4	−10.97	−9.84	−8.66	−4.26	−8.88	−6.94
5	−11.96	−11.17	−9.06	−5.36	−9.15	−6.98
6	−13.07	−11.98	−8.47	−4.54	−9.61	−5.96
7	−10.37	−11.74	−7.33	−4.24	−6.72	−9.22
8	−8.02	−9.06	−8.11	−8.82	−6.23	−7.06
9	−9.15	−11.23	−5.82	−8.39	−8.31	−11.10
10	−9.91	−12.24	−5.55	−9.16	−7.37	−10.33
11	−9.64	−10.67	−5.32	−8.11	−3.89	−9.72
12	−9.11	−10.64	−5.96	−9.28	−7.24	−9.97
13	−8.74	−10.51	−5.38	−8.68	−6.90	−10.54
14	−8.98	−10.73	−5.56	−8.70	−7.07	−10.27
15	−8.99	−10.61	−5.14	−8.87	−7.19	−10.02
16	−9.85	−12.29	−5.86	−9.13	−8.12	−9.23