Prediction of human intestinal absorption of drug compounds
- 作者: Radchenko E.1,2, Dyabina A.1, Palyulin V.1,2, Zefirov N.1,2
-
隶属关系:
- Department of Chemistry, M. V. Lomonosov Moscow State University
- Institute of Physiologically Active Compounds, Russian Academy of Sciences
- 期: 卷 65, 编号 2 (2016)
- 页面: 576-580
- 栏目: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/237357
- DOI: https://doi.org/10.1007/s11172-016-1340-0
- ID: 237357
如何引用文章
详细
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.
作者简介
E. Radchenko
Department of Chemistry, M. V. Lomonosov Moscow State University; Institute of Physiologically Active Compounds, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: genie@qsar.chem.msu.ru
俄罗斯联邦, 1/3 Leninskie Gory, Moscow, 119991; 1 Severnyi pr., Chernogolovka, Moscow Region, 142432
A. Dyabina
Department of Chemistry, M. V. Lomonosov Moscow State University
Email: genie@qsar.chem.msu.ru
俄罗斯联邦, 1/3 Leninskie Gory, Moscow, 119991
V. 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
俄罗斯联邦, 1/3 Leninskie Gory, Moscow, 119991; 1 Severnyi pr., Chernogolovka, Moscow Region, 142432
N. 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
俄罗斯联邦, 1/3 Leninskie Gory, Moscow, 119991; 1 Severnyi pr., Chernogolovka, Moscow Region, 142432