In Silico Predictions of Human Skin Permeability using Nonlinear Quantitative Structure–Property Relationship Models

Predicting human skin permeability of chemical compounds accurately and efficiently is useful for developing dermatological medicines and cosmetics. However, previous work have two problems; 1) quality of databases used, and 2) methods for prediction models. In this paper, we attempt to solve these two problems. We first compile, by carefully screening from the literature, a novel dataset of chemical compounds with permeability coefficients,...