Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components
Publication type: Journal Article
Publication date: 2017-03-01
scimago Q3
wos Q4
SJR: 0.223
CiteScore: 1.5
Impact factor: 0.7
ISSN: 16076729, 16083091
PubMed ID:
28510124
General Chemistry
Biochemistry
General Medicine
Biophysics
Abstract
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.
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57
Total citations:
57
Citations from 2025:
6
(10.52%)
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GOST
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Radchenko E. V. et al. Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components // Doklady Biochemistry and Biophysics. 2017. Vol. 473. No. 1. pp. 128-131.
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Radchenko E. V., Rulev Yu. A., Safanyaev A. Ya., Palyulin V. A., Zefirov N. S. Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components // Doklady Biochemistry and Biophysics. 2017. Vol. 473. No. 1. pp. 128-131.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1134/S1607672917020107
UR - https://doi.org/10.1134/S1607672917020107
TI - Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components
T2 - Doklady Biochemistry and Biophysics
AU - Radchenko, E V
AU - Rulev, Yu A
AU - Safanyaev, A Ya
AU - Palyulin, V A
AU - Zefirov, N. S.
PY - 2017
DA - 2017/03/01
PB - Pleiades Publishing
SP - 128-131
IS - 1
VL - 473
PMID - 28510124
SN - 1607-6729
SN - 1608-3091
ER -
Cite this
BibTex (up to 50 authors)
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@article{2017_Radchenko,
author = {E V Radchenko and Yu A Rulev and A Ya Safanyaev and V A Palyulin and N. S. Zefirov},
title = {Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components},
journal = {Doklady Biochemistry and Biophysics},
year = {2017},
volume = {473},
publisher = {Pleiades Publishing},
month = {mar},
url = {https://doi.org/10.1134/S1607672917020107},
number = {1},
pages = {128--131},
doi = {10.1134/S1607672917020107}
}
Cite this
MLA
Copy
Radchenko, E. V., et al. “Computer-aided estimation of the hERG-mediated cardiotoxicity risk of potential drug components.” Doklady Biochemistry and Biophysics, vol. 473, no. 1, Mar. 2017, pp. 128-131. https://doi.org/10.1134/S1607672917020107.