Utilizing topological indices in qspr modeling to identify non-cancer medications with potential anti-cancer properties: a promising strategy for drug repurposing

HIGHLIGHTS

• What: By analyzing a comprehensive dataset of non-cancer medications, the authors aim to establish robust QSPR models that accurately correlate topological indices with anti-cancer efficacy. The aim of this section is to give the overview of data. Ultimately, QSPR methodology provides a systematic and quantitative means to predict physicochemical properties of chemical compounds based on their molecular structure, distinguishing it from other methodologies like QSAR, MD simulation, DFT, machine_learning models, and hybrid QSAR/QSPR models, each offering its unique advantages and limitations depending on the specific research objectives and applications. This study shows the efficacy . . .
  

   

  

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