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Structure-based pharmacophore modeling and virtual screening using mono- and polyfunctional fragment bases

Maksim V Sukhorukov 1
Maksim V Sukhorukov
,  , 
Igor A Morgunov 1
Igor A Morgunov
, 
Nikita Nikolaevich Ivanov 1
Nikita Nikolaevich Ivanov
, 
Vladimir Alexandrovich Palyulin 1
Vladimir Alexandrovich Palyulin
10.71267/mencom.8006
Published 4 June 2026 , received 29 January 2026
Communication , Volume 36, Issue 4, 400-403
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Sukhorukov M. V. et al. Structure-based pharmacophore modeling and virtual screening using mono- and polyfunctional fragment bases // Mendeleev Communications. 2026. Vol. 36. No. 4. pp. 400-403.
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Sukhorukov M. V., Shulga D. A., Morgunov I. A., Ivanov N. N., Palyulin V. A. Structure-based pharmacophore modeling and virtual screening using mono- and polyfunctional fragment bases // Mendeleev Communications. 2026. Vol. 36. No. 4. pp. 400-403.
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TY - JOUR
DO - 10.71267/mencom.8006
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.8006
TI - Structure-based pharmacophore modeling and virtual screening using mono- and polyfunctional fragment bases
T2 - Mendeleev Communications
AU - Sukhorukov, Maksim V
AU - Shulga, Dmitry Alexandrovich
AU - Morgunov, Igor A
AU - Ivanov, Nikita Nikolaevich
AU - Palyulin, Vladimir Alexandrovich
PY - 2026
DA - 2026/06/04
PB - Mendeleev Communications
SP - 400-403
IS - 4
VL - 36
ER -
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@article{2026_Sukhorukov,
author = {Maksim V Sukhorukov and Dmitry Alexandrovich Shulga and Igor A Morgunov and Nikita Nikolaevich Ivanov and Vladimir Alexandrovich Palyulin},
title = {Structure-based pharmacophore modeling and virtual screening using mono- and polyfunctional fragment bases},
journal = {Mendeleev Communications},
year = {2026},
volume = {36},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.8006},
number = {4},
pages = {400--403},
doi = {10.71267/mencom.8006}
}
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Sukhorukov, Maksim V., et al. “Structure-based pharmacophore modeling and virtual screening using mono- and polyfunctional fragment bases.” Mendeleev Communications, vol. 36, no. 4, Jun. 2026, pp. 400-403. https://mendcomm.colab.ws/publications/10.71267/mencom.8006.
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Keywords

biomolecules
influenza A virus
medicinal chemistry
molecular docking
neuraminidase
pharmacophore modeling
protein--ligand interaction
QSAR
SAR
virtual screening

Abstract

Structure-based pharmacophores were modeled for influenza A virus neuraminidase using mono- and polyfunctional fragment bases as probe sets. These pharmacophores were validated and compared using virtual screening of a designed validation set based on BindingDB. To confirm the utility of the approach, virtual screening was performed using the ChEMBL database and molecular docking, and potential neuraminidase inhibitors were

proposed.

Funders

Ministry of Education and Science of the Russian Federation
121021000105-7

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