Research Article
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 |
|
|