CPE-DB: An Open Database of Chemical Penetration Enhancers
Ekaterina P. Vasyuchenko, Philipp S. Orekhov, Grigoriy A. Armeev, Marine E. Bozdaganyan
Abstract
The cutaneous delivery route currently accounts for almost 10% of all administered drugs and it is becoming more common. Chemical penetration enhancers (CPEs) increase the transport of drugs across skin layers by different mechanisms that depend on the chemical nature of the penetration enhancers. In our work, we created a chemical penetration enhancer database (CPE-DB) that is, to the best of our knowledge, the first CPE database. We collected information about known enhancers and their derivatives in a single database, and classified and characterized their molecular diversity in terms of scaffold content, key chemical moieties, molecular descriptors, etc. CPE-DB can be used for virtual screening and similarity search to identify new potent and safe enhancers, building quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) models, and other machine-learning (ML) applications for the prediction of biological activity.