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Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol

Viktor Sergeevich Stroylov 1, 2
Viktor Sergeevich Stroylov
, 
Daniil V Katkov 3
Daniil V Katkov
, 
Ilya Yur'evich Titov 1, 2
Ilya Yur'evich Titov
, 
Oleg Valentinovich Stroganov 1, 2
Oleg Valentinovich Stroganov
, 
Fedor Nikolaevich Novikov 1, 2
Fedor Nikolaevich Novikov
, 
Ghermes Grigor'evich Chilov 1, 2
Ghermes Grigor'evich Chilov
, 
Igor Svitanko 1
Igor Svitanko
10.1016/j.mencom.2017.07.009
Published 2017-06-29
Communication , Volume 27, Issue 4, 349-351
2
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Stroylov V. S. et al. Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol // Mendeleev Communications. 2017. Vol. 27. No. 4. pp. 349-351.
GOST all authors (up to 50) Copy
Stroylov V. S., Katkov D. V., Titov I. Y., Stroganov O. V., Novikov F. N., Chilov G. G., Svitanko I. Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol // Mendeleev Communications. 2017. Vol. 27. No. 4. pp. 349-351.
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TY - JOUR
DO - 10.1016/j.mencom.2017.07.009
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2017.07.009
TI - Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol
T2 - Mendeleev Communications
AU - Stroylov, Viktor Sergeevich
AU - Katkov, Daniil V
AU - Titov, Ilya Yur'evich
AU - Stroganov, Oleg Valentinovich
AU - Novikov, Fedor Nikolaevich
AU - Chilov, Ghermes Grigor'evich
AU - Svitanko, Igor
PY - 2017
DA - 2017/06/29
PB - Mendeleev Communications
SP - 349-351
IS - 4
VL - 27
ER -
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@article{2017_Stroylov,
author = {Viktor Sergeevich Stroylov and Daniil V Katkov and Ilya Yur'evich Titov and Oleg Valentinovich Stroganov and Fedor Nikolaevich Novikov and Ghermes Grigor'evich Chilov and Igor Svitanko},
title = {Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol},
journal = {Mendeleev Communications},
year = {2017},
volume = {27},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2017.07.009},
number = {4},
pages = {349--351},
doi = {10.1016/j.mencom.2017.07.009}
}
MLA
Cite this
MLA Copy
Stroylov, Viktor Sergeevich, et al. “Modeling comparative selectivity profiles of kinase inhibitors using FEP/MD protocol.” Mendeleev Communications, vol. 27, no. 4, Jun. 2017, pp. 349-351. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2017.07.009.

Abstract

Free energy perturbation (FEP)-based molecular modeling simulation of 5-fluoropyrimidine and 1,3,5-triazine derivatives followed by their synthesis and experimental evaluation have been carried out to estimate kinase selectivity profile. 5-Fluoropyrimidine derivatives show similar binding affinity for c-Src, Btk and Jak1 kinases, while 1,3,5-triazine derivatives demonstrate c-Src kinase selectivity.

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