Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework

Mol Pharm. 2017 May 1;14(5):1571-1576. doi: 10.1021/acs.molpharmaceut.7b00007. Epub 2017 Apr 17.


Skin serves as a drug administration route, and skin permeability of chemicals is of significant interest in the pharmaceutical and cosmetic industries. An aggregated conformal prediction (ACP) framework was used to build models for predicting the permeation rate (log Kp) of chemical compounds through human skin. The conformal prediction method gives as an output the prediction range at a given level of confidence for each compound, which enables the user to make a more informed decision when, for example, suggesting the next compound to prepare. Predictive models were built using both the random forest and the support vector machine methods and were based on experimentally derived permeability data on 211 diverse compounds. The derived models were of similar predictive quality as compared to earlier published models but have the extra advantage of not only presenting a single predicted value for each compound but also a reliable, individually assigned prediction range. The models use calculated descriptors and can quickly predict the skin permeation rate of new compounds.

Keywords: Scikit Learn; conformal prediction; nonconformist; random forest; skin penetration; support vector machines.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Humans
  • Models, Theoretical
  • Molecular Conformation
  • Skin / metabolism*
  • Skin Absorption / physiology
  • Support Vector Machine