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Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors
Otto H. York Department of Chemical, Biological and Pharmaceutical Engineering, New Jersey Institute of Technology, Newark NJ 07102, USA
* Author to whom correspondence should be addressed.
Received: 3 May 2012; in revised form: 25 June 2012 / Accepted: 28 June 2012 / Published: 11 July 2012
Abstract: Transdermal delivery of certain drugs is challenging because of skin barrier resistance. This study focuses on the implementation of feature-selection algorithms to design chemical penetration enhancers. A database, consisting of 145 polar and nonpolar chemicals, was chosen for the investigation. Replacement, enhanced replacement and stepwise algorithms were applied to identify relevant structural properties of these compounds. The descriptors were calculated using Molecular Modeling Pro™ Plus. Based on the coefficient of determination, the replacement methods outperformed the stepwise approach in selecting the features that best correlated with the flux enhancement ratio. An artificial neural network model was built to map a subset of descriptors from sixty-one nonpolar enhancers onto the output vector. The R2 value improved from 0.68, for a linear model, to 0.74, which shows that the improved framework might be effective in the design of compounds with user-defined properties.
Keywords: skin penetration enhancer; replacement methods; neural networks
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MDPI and ACS Style
Simon, L.; Abdelmalek, B. Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors. Pharmaceutics 2012, 4, 343-353.
Simon L, Abdelmalek B. Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors. Pharmaceutics. 2012; 4(3):343-353.
Simon, Laurent; Abdelmalek, Beshoy. 2012. "Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors." Pharmaceutics 4, no. 3: 343-353.