Prediction of drug solubility from Monte Carlo simulations.

  title={Prediction of drug solubility from Monte Carlo simulations.},
  author={William L. Jorgensen and Emeir M Duffy},
  journal={Bioorganic & medicinal chemistry letters},
  volume={10 11},
Monte Carlo statistical mechanics simulations have been carried out for 150 organic solutes in water. Physically significant descriptors such as the solvent-accessible surface area, numbers of hydrogen bonds, and indices for cohesive interactions in solids are correlated with pharmacologically important properties including octanol/water partition coefficient (log P) and aqueous solubility (log S). The regression equation for log S only requires five descriptors to provide a correlation… CONTINUE READING

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