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Prediction of human intestinal absorption of drug compounds

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Russian Chemical Bulletin Aims and scope

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.

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Authors and Affiliations

  1. Department of Chemistry, M. V. Lomonosov Moscow State University, 1/3 Leninskie Gory, 119991, Moscow, Russian Federation

    E. V. Radchenko, A. S. Dyabina, V. A. Palyulin & N. S. Zefirov

  2. Institute of Physiologically Active Compounds, Russian Academy of Sciences, 1 Severnyi pr., 142432, Chernogolovka, Moscow Region, Russian Federation

    E. V. Radchenko, V. A. Palyulin & N. S. Zefirov

Authors
  1. E. V. Radchenko
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  2. A. S. Dyabina
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  3. V. A. Palyulin
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  4. N. S. Zefirov
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Correspondence to E. V. Radchenko.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 0576—0580, February, 2016.

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Radchenko, E.V., Dyabina, A.S., Palyulin, V.A. et al. Prediction of human intestinal absorption of drug compounds. Russ Chem Bull 65, 576–580 (2016). https://doi.org/10.1007/s11172-016-1340-0

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  • DOI: https://doi.org/10.1007/s11172-016-1340-0

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