Virtual Design of Chemical Penetration Enhancers
Abstract
This study focused on identifying new potential chemical penetration enhancers (CPEs) for transdermal drug delivery. A computer-aided molecular design (CAMD) algorithm was developed by integrating a new genetic algorithm and non-linear QSPR models to develop a reliable virtual screening algorithm for generation of potential CPEs. Structure-based predictive models for prediction of skin sensitization and skin irritation were developed using reliable experimental data for a wide range of molecular species to estimate the toxic potential of the generated chemical compounds. Non-linear neural network algorithms with superior capabilities were used for model development.
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- OSU Theses [15752]