Abstract
AbstractGene Expression Programming (GEP) is a novel machine learning technique. The GEP is used to build nonlinear quantitative structure activity relationship model for the prediction of the Percent of Applied Dose Dermally Absorbed (PADA) over 24 h for polycyclic aromatic hydrocarbons. This model is based on descriptors which are calculated from the molecular structure. Three descriptors are selected from the descriptors pool by Heuristic Method (HM) to build a multivariable linear model. The GEP method produced a nonlinear quantitative model with a correlation coefficient and a mean error of 0.92 and 4.70 for the training set, 0.91 and 7.65 for the test set, respectively. It is shown that the GEP predicted results are in good agreement with experimental ones.
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