Prediction of blood-brain barrier permeability of organic compounds
- Авторы: Dyabina A.S.1, Radchenko E.V.1,2, Palyulin V.A.1,2, Zefirov N.S.1,2
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Учреждения:
- Department of Chemistry
- Institute of Physiologically Active Compounds
- Выпуск: Том 470, № 1 (2016)
- Страницы: 371-374
- Раздел: Biochemistry, Biophysics, and Molecular Biology
- URL: https://journals.rcsi.science/1607-6729/article/view/211649
- DOI: https://doi.org/10.1134/S1607672916050173
- ID: 211649
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Аннотация
Using fragmental descriptors and artificial neural networks, a predictive model of the relationship between the structure of organic compounds and their blood-brain barrier permeability was constructed and the structural factors affecting the readiness of this penetration were analyzed. This model (N = 529, Q2 = 0.82, RMSEcv = 0.32) surpasses the previously published models in terms of the prediction accuracy and the applicability domain and can be used for the optimization of the pharmacokinetic parameters during drug development.
Об авторах
A. Dyabina
Department of Chemistry
Email: genie@qsar.chem.msu.ru
Россия, Moscow, 119991
E. Radchenko
Department of Chemistry; Institute of Physiologically Active Compounds
Автор, ответственный за переписку.
Email: genie@qsar.chem.msu.ru
Россия, Moscow, 119991; Severnyi proezd 1, Chernogolovka, Moscow oblast, 142432
V. Palyulin
Department of Chemistry; Institute of Physiologically Active Compounds
Email: genie@qsar.chem.msu.ru
Россия, Moscow, 119991; Severnyi proezd 1, Chernogolovka, Moscow oblast, 142432
N. Zefirov
Department of Chemistry; Institute of Physiologically Active Compounds
Email: genie@qsar.chem.msu.ru
Россия, Moscow, 119991; Severnyi proezd 1, Chernogolovka, Moscow oblast, 142432
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