Identification of mycobacterial thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies

HIGHLIGHTS

• What: In this study the statistically validated pharmacophore mode was developed from a set of known TMK inhibitors. The aim is to ascertain whether the observed correlation in the original model is statistically significant and not merely a chance occurrence. Intriguingly, docking-based intermolecular interaction analyses in this study corroborated these findings, revealing similar numbers of H-bond interactions with the proposed food compounds. With an R2pred value of 0.615, the model demonstrates a substantial ability to accurately estimate the observed pIC50 values, indicating that approximately 61.5% of the variability in experimental data can be . . .
  

   

  

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