Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components
- Autores: Radchenko E.V.1,2, Rulev Y.A.1, Safanyaev A.Y.1, Palyulin V.A.1,2, Zefirov N.S.1,2
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Afiliações:
- Department of Chemistry
- Institute of Physiologically Active Compounds
- Edição: Volume 473, Nº 1 (2017)
- Páginas: 128-131
- Seção: Biochemistry, Biophysics, and Molecular Biology
- URL: https://journals.rcsi.science/1607-6729/article/view/211867
- DOI: https://doi.org/10.1134/S1607672917020107
- ID: 211867
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Resumo
The hERG potassium channel is one of the most important anti-targets determining cardiotoxicity of potential drugs. Using fragmental descriptors and artificial neural networks, the predictive models of the relationship between the structure of organic compounds and their activity with respect to hERG were built, and the structural factors affecting it were analyzed. By their predictive ability and applicability domain, these models (N = 1000, Q2 = 0.77, RMSEcv = 0.45 for affinity and N = 2886, Q2 = 0.60, RMSEcv = 0.55 for channel inhibition) are superior to the previously published models and can be used to minimize the risk of cardiotoxicity during drug development.
Sobre autores
E. Radchenko
Department of Chemistry; Institute of Physiologically Active Compounds
Autor responsável pela correspondência
Email: genie@qsar.chem.msu.ru
Rússia, Moscow, 119991; Chernogolovka, Moscow oblast, 142432
Yu. Rulev
Department of Chemistry
Email: genie@qsar.chem.msu.ru
Rússia, Moscow, 119991
A. Safanyaev
Department of Chemistry
Email: genie@qsar.chem.msu.ru
Rússia, Moscow, 119991
V. Palyulin
Department of Chemistry; Institute of Physiologically Active Compounds
Email: genie@qsar.chem.msu.ru
Rússia, Moscow, 119991; Chernogolovka, Moscow oblast, 142432
N. Zefirov
Department of Chemistry; Institute of Physiologically Active Compounds
Email: genie@qsar.chem.msu.ru
Rússia, Moscow, 119991; Chernogolovka, Moscow oblast, 142432
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