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

<div>(a) Selected pharmacophore hypothesis 06 for PTP1B inhibitors consisting of two hydrogen bond acceptors A (green), two hydrophobic groups H (cyan), and an aromatic ring R (orange). Distances between the features were expressed in Å, with a tolerance sphere of radii ±0.8 Å. (b) Heatmap of Ligand Profiler revealed the best pharmacophore of hypothesis 06 by scaling the fit values.</div>

Computational and Mathematical Methods in Medicine

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Figure 3

Figure 3: Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach 