Research Article
Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach
Table 3
Summary of the native docking in different software.
| PDB | AutoDock Vina (kcal/mol) | AutoDock 4 (kcal/mol) | Glide (kcal/mol) | Xscore (kcal/mol) | SP GlideScore | XP GlideScore |
| 2CM7 | −5.80 | −12.22 | −8.28 | −6.09 | −9.18 | 2CMA | −7.00 | −12.29 | −8.69 | −6.29 | −9.30 | 2CMB | −8.00 | −12.52 | −10.28 | −6.82 | −9.82 | 2CNG | −9.30 | −11.47 | −8.02 | −6.09 | −9.55 | 2QBP | −7.50 | −13.5 | −10.18 | −11.49 | −9.82 | 2QBQ | −8.40 | −12.13 | −8.94 | −9.45 | −9.64 | 2ZN7 | −8.10 | −12.27 | −9.77 | −9.73 | −9.24 |
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