Prediction of human intestinal absorption of drug compounds
- Authors: Radchenko E.V.1,2, Dyabina A.S.1, Palyulin V.A.1,2, Zefirov N.S.1,2
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Affiliations:
- Department of Chemistry, M. V. Lomonosov Moscow State University
- Institute of Physiologically Active Compounds, Russian Academy of Sciences
- Issue: Vol 65, No 2 (2016)
- Pages: 576-580
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/237357
- DOI: https://doi.org/10.1007/s11172-016-1340-0
- ID: 237357
Cite item
Abstract
Absorption in the small intestine is one of the key processes determining the drug bioavailability upon oral administration. Using fragmental descriptors and artificial neural networks, a predictive model for the relationship between the structure and human intestinal absorption of organic compounds was built and the structural factors affecting the ease of absorption were analyzed. This model is superior in the prediction accuracy and the applicability domain to other known models and can be used in the optimization of pharmacokinetic parameters during drug design.
About the authors
E. V. Radchenko
Department of Chemistry, M. V. Lomonosov Moscow State University; Institute of Physiologically Active Compounds, Russian Academy of Sciences
Author for correspondence.
Email: genie@qsar.chem.msu.ru
Russian Federation, 1/3 Leninskie Gory, Moscow, 119991; 1 Severnyi pr., Chernogolovka, Moscow Region, 142432
A. S. Dyabina
Department of Chemistry, M. V. Lomonosov Moscow State University
Email: genie@qsar.chem.msu.ru
Russian Federation, 1/3 Leninskie Gory, Moscow, 119991
V. A. Palyulin
Department of Chemistry, M. V. Lomonosov Moscow State University; Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: genie@qsar.chem.msu.ru
Russian Federation, 1/3 Leninskie Gory, Moscow, 119991; 1 Severnyi pr., Chernogolovka, Moscow Region, 142432
N. S. Zefirov
Department of Chemistry, M. V. Lomonosov Moscow State University; Institute of Physiologically Active Compounds, Russian Academy of Sciences
Email: genie@qsar.chem.msu.ru
Russian Federation, 1/3 Leninskie Gory, Moscow, 119991; 1 Severnyi pr., Chernogolovka, Moscow Region, 142432