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May 15, 2026International Journal of Versatile Research and AnalysisOpen Access

QSAR (Quantitative Structure-Activity Relationship) Modeling for Predicting Octanol-Water Partition Coefficients (Log P) Of Benzene Derivatives Using Topological Connectivity Indices and Computational Chemoinformatic Tools.

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Authors

VKVaishnavi Singh KushwahaBSBinay Kumar Singh

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Overview

Randomized trial predicts log P in benzene derivatives, suggesting computational methods can replace costly experiments.

Key Points

  • The aim is to predict log P values of benzene derivatives using computational methods, reducing reliance on experimental techniques.
  • Employing molecular connectivity indices as topological descriptors
  • Calculating indices with Molecular Modeling Pro software
  • Constructing a simple linear regression model with log P as the dependent variable.
  • Moderate correlation (R² ≈ 0.802) between predicted and experimental log P values
  • Proven utility of molecular connectivity indices in estimating log P
  • Efficient and cost-effective alternative to traditional experimental determination.

Cite This Study

Kushwaha et al. (2026) studied this question.

synapsesocial.com/papers/6a06b998e7dec685947ac52ahttps://doi.org/10.56975/ijvra.v4i5.705181
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