Document Detail

Design of skin penetration enhancers using replacement methods for the selection of the molecular descriptors.
MedLine Citation:
PMID:  24300295     Owner:  NLM     Status:  PubMed-not-MEDLINE    
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.
Laurent Simon; Beshoy Abdelmalek
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Publication Detail:
Type:  Journal Article     Date:  2012-07-11
Journal Detail:
Title:  Pharmaceutics     Volume:  4     ISSN:  1999-4923     ISO Abbreviation:  Pharmaceutics     Publication Date:  2012  
Date Detail:
Created Date:  2013-12-04     Completed Date:  2013-12-04     Revised Date:  2013-12-16    
Medline Journal Info:
Nlm Unique ID:  101534003     Medline TA:  Pharmaceutics     Country:  Switzerland    
Other Details:
Languages:  eng     Pagination:  343-53     Citation Subset:  -    
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