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On evaluating the possibility of synthesizing virtually designed polymers

Sergey Vladimirovich Trepalin 1, 2
Sergey Vladimirovich Trepalin
, 
Pavel Vyacheslavovich Komarov 3, 4
Pavel Vyacheslavovich Komarov
, 
Andrey Aleksandrovich Knizhnik 1, 5
Andrey Aleksandrovich Knizhnik
, 
Denis Borisovich Shirabaikin 1
Denis Borisovich Shirabaikin
, 
Alexander Sergeevich Sinitsa 1, 5
Alexander Sergeevich Sinitsa
, 
Boris Vasil'evich Potapkin 1, 5
Boris Vasil'evich Potapkin
1 KintechLab Ltd., Moscow, Russian Federation
2 Russian Institute for Scientific and Technical Information, Russian Academy of Sciences, Moscow, Russian Federation
3 A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation
4 Department of Physics and Technology, Tver State University, Tver, Russian Federation
5 National Research Centre 'Kurchatov Institute', Moscow, Russian Federation
10.1016/j.mencom.2024.10.008
Published 2024-10-22
Communication , Volume 34, Issue 6, 792-794
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Trepalin S. V. et al. On evaluating the possibility of synthesizing virtually designed polymers // Mendeleev Communications. 2024. Vol. 34. No. 6. pp. 792-794.
GOST all authors (up to 50) Copy
Trepalin S. V., Komarov P. V., Knizhnik A. A., Shirabaikin D. B., Sinitsa A. S., Potapkin B. V. On evaluating the possibility of synthesizing virtually designed polymers // Mendeleev Communications. 2024. Vol. 34. No. 6. pp. 792-794.
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TY - JOUR
DO - 10.1016/j.mencom.2024.10.008
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.10.008
TI - On evaluating the possibility of synthesizing virtually designed polymers
T2 - Mendeleev Communications
AU - Trepalin, Sergey Vladimirovich
AU - Komarov, Pavel Vyacheslavovich
AU - Knizhnik, Andrey Aleksandrovich
AU - Shirabaikin, Denis Borisovich
AU - Sinitsa, Alexander Sergeevich
AU - Potapkin, Boris Vasil'evich
PY - 2024
DA - 2024/10/22
PB - Mendeleev Communications
SP - 792-794
IS - 6
VL - 34
ER -
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@article{2024_Trepalin,
author = {Sergey Vladimirovich Trepalin and Pavel Vyacheslavovich Komarov and Andrey Aleksandrovich Knizhnik and Denis Borisovich Shirabaikin and Alexander Sergeevich Sinitsa and Boris Vasil'evich Potapkin},
title = {On evaluating the possibility of synthesizing virtually designed polymers},
journal = {Mendeleev Communications},
year = {2024},
volume = {34},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.10.008},
number = {6},
pages = {792--794},
doi = {10.1016/j.mencom.2024.10.008}
}
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Trepalin, Sergey Vladimirovich, et al. “On evaluating the possibility of synthesizing virtually designed polymers.” Mendeleev Communications, vol. 34, no. 6, Oct. 2024, pp. 792-794. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.10.008.

Keywords

chemical databases
polymer stability.
polymers
QSPR
structural fragments
synthesis

Abstract

A method for assessing the synthesis complexity of in silico designed polymers using the modified Synthetic Accessibility Score Index is presented. This index is calculated by decomposing a chemical structure into smaller fragments and evaluating their contribution to the overall score. Also discussed are the data sources for these estimates, ways to overcome ambiguity in the representation of the smallest repeating unit of polymers, and the problem of evaluating the stability of chemical structures stored in machine- generated databases.

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