Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds

J Comput Aided Mol Des. 2019 Jun;33(6):605-611. doi: 10.1007/s10822-019-00205-z. Epub 2019 May 13.

Abstract

The state-of-the-art molecular solvation theory is used to predict skin permeability of a large set of compounds with available experimental skin permeability coefficient (logKP). Encouraging results are obtained pointing to applicability of a novel quantitative structure activity model that uses statistical physics based 3D-RISM-KH theory for solvation free energy calculations as a primary descriptor for the prediction of logKP with relative mean square error of 0.77 units.

Keywords: 3D-RISM-KH; Molecular partition coefficients; Skin permeability; Solvation free energy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Development
  • Humans
  • Models, Biological
  • Models, Chemical
  • Organic Chemicals / chemistry*
  • Organic Chemicals / pharmacokinetics*
  • Permeability
  • Pharmaceutical Preparations / chemistry*
  • Skin Absorption*
  • Solubility
  • Thermodynamics

Substances

  • Organic Chemicals
  • Pharmaceutical Preparations