Obtaining experimental permeability data through human skin is a slow and expensive process. By using ERCO Pharma’s skin model we can obtain predicted permeation rates of multiple solutes across the stratum corneum, in silico, from which we then select the most promising candidates to continue with in the lab.
Our computational approach enables an unmatched flexibility when investigating the effects of various modifications to the system parameters. By performing free energy calculations in the lipid matrix of the stratum corneum, as well as in the vehicle, we can predict the partitioning of the active compound into the human skin barrier. Using molecular dynamics simulations we can then obtain the total permeation rate of the compound across the stratum corneum.