Publications by authors named "Dmitry Bezrukov"

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Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors.
Mohammad Ghazi Vakili, Christoph Gorgulla, Jamie Snider, AkshatKumar Nigam, Dmitry Bezrukov

Nat Biotechnol· December 2025

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AlphaFold Kinase Optimizer: Enhancing Virtual Screening Performance Through Automated Refinement of AlphaFold-Based Kinase Structures.
Sergei Evteev, Yan Ivanenkov, Andrew Aiginin, Maksim Kuznetsov, Rim Shayakhmetov, Dmitry Bezrukov

Proteins· September 2025

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The effect of bond functions on intermolecular interactions for van der Waals dimers of neon, methane, and perfluoromethane.
Bogdan V Rutskoy, Georgiy K Ozerov, Nadezhda N Kleshchina, Dmitry S Bezrukov

J Chem Phys· September 2025

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A novel, covalent broad-spectrum inhibitor targeting human coronavirus M.
Jing Sun, Deheng Sun, Qi Yang, Dong Wang, Jingjing Peng, Dmitry S Bezrukov

Nat Commun· May 2025

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Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an study.
Sergei Evteev, Yan Ivanenkov, Ivan Semenov, Maxim Malkov, Olga Mazaleva, Dmitry Bezrukov

Front Chem· April 2024

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Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals.
Iosif V Leibin, Dmitry S Bezrukov, Alexei A Buchachenko

Phys Chem Chem Phys· January 2024

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The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH) and Ne.
Bogdan Rutskoy, Georgiy Ozerov, Dmitry Bezrukov

Int J Mol Sci· January 2024

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Quantum computing for near-term applications in generative chemistry and drug discovery.
Alexey Pyrkov, Alex Aliper, Dmitry Bezrukov, Yen-Chu Lin, Daniil Polykovskiy

Drug Discov Today· August 2023

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The Hitchhiker's Guide to Deep Learning Driven Generative Chemistry.
Yan Ivanenkov, Bogdan Zagribelnyy, Alex Malyshev, Sergei Evteev, Victor Terentiev, Dmitry Bezrukov

ACS Med Chem Lett· July 2023

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Chemistry42: An AI-Driven Platform for Molecular Design and Optimization.
Yan A Ivanenkov, Daniil Polykovskiy, Dmitry Bezrukov, Bogdan Zagribelnyy, Vladimir Aladinskiy

J Chem Inf Model· February 2023

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Influenza A virus polymerase acidic protein E23G/K substitutions weaken key baloxavir drug-binding contacts with minimal impact on replication and transmission.
Jeremy C Jones, Bogdan Zagribelnyy, Philippe Noriel Q Pascua, Dmitry S Bezrukov, Subrata Barman

PLoS Pathog· July 2022

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Large-scale High-throughput Screening Revealed 5'-(carbonylamino)-2,3'- bithiophene-4'-carboxylate as Novel Template for Antibacterial Agents.
Yan A Ivanenkov, Renat S Yamidanov, Ilya A Osterman, Petr V Sergiev, Vladimir A Aladinskiy, Dmitry S Bezrukov

Curr Drug Discov Technol· September 2021

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Antibacterial activity of noscapine analogs.
Yan A Ivanenkov, Kseniya Yu Filyaeva, Rustam T Matniyazov, Andrey Kh Baymiev, Alexey Kh Baymiev, Dmitry S Bezrukov

Bioorg Med Chem Lett· July 2021

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Modeling of the thermal migration mechanisms of atomic oxygen in Ar, Kr, and Xe crystals.
Iosif V Leibin, Inna S Kalinina, Dmitry S Bezrukov, Alexei A Buchachenko

J Chem Phys· January 2021

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Substituted Furanocoumarins as Novel Class of Antibacterial Translation Inhibitors.
Yan A Ivanenkov, Renat S Yamidanov, Ilya A Osterman, Petr V Sergiev, Andrey A Ayginin, Dmitry S Bezrukov

Comb Chem High Throughput Screen· August 2020

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Identification of pyrrolo-pyridine derivatives as novel class of antibacterials.
Mark S Veselov, Yan A Ivanenkov, Renat S Yamidanov, Ilya A Osterman, Petr V Sergiev, Dmitry S Bezrukov

Mol Divers· February 2020

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2-Pyrazol-1-yl-thiazole derivatives as novel highly potent antibacterials.
Yan A Ivanenkov, Renat S Yamidanov, Ilya A Osterman, Petr V Sergiev, Vladimir A Aladinskiy, Dmitry S Bezrukov

J Antibiot (Tokyo)· November 2019

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Stable axially symmetric atomic impurity in an fcc solid-Ba in rare gases.
Nadezhda N Kleshchina, Inna S Kalinina, Iosif V Leibin, Dmitry S Bezrukov, Alexei A Buchachenko

J Chem Phys· September 2019

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Identification of N-Substituted Triazolo-azetidines as Novel Antibacterials using pDualrep2 HTS Platform.
Yan A Ivanenkov, Renat S Yamidanov, Ilya A Osterman, Petr V Sergiev, Vladimir A Aladinskiy, Dmitry S Bezrukov

Comb Chem High Throughput Screen· August 2019

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Accommodation of a dimer in an Ar-like lattice: exploring the generic structural motifs.
Georgiy K Ozerov, Dmitry S Bezrukov, Alexei A Buchachenko

Phys Chem Chem Phys· August 2019

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Identification of Novel Antibacterials Using Machine Learning Techniques.
Yan A Ivanenkov, Alex Zhavoronkov, Renat S Yamidanov, Ilya A Osterman, Petr V Sergiev, Dmitry S Bezrukov

Front Pharmacol· August 2019

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Corrigendum to 'Synthesis and biological evaluation of Doxorubicin-containing conjugate targeting PSMA' [Bioor. Med. Chem. Lett. 29/10 (2019) 1246-1255].
Yan A Ivanenkov, Alexey E Machulkin, Anastasia S Garanina, Dmitry A Skvortsov, Anastasia A Uspenskaya, Dmitry S Bezrukov

Bioorg Med Chem Lett· July 2019

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Erratum: "Reaction rate constant for radiative association of CF" [J. Chem. Phys. 144, 044302 (2016)].
Jonatan Öström, Dmitry S Bezrukov, Gunnar Nyman, Magnus Gustafsson

J Chem Phys· June 2019

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Synthesis and biological evaluation of Doxorubicin-containing conjugate targeting PSMA.
Yan A Ivanenkov, Alexey E Machulkin, Anastasia S Garanina, Dmitry A Skvortsov, Anastasia A Uspenskaya, Dmitry S Bezrukov

Bioorg Med Chem Lett· May 2019

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Ab initio interaction potentials of the Ba, Ba complexes with Ar, Kr, and Xe in the lowest excited states.
Dmitry S Bezrukov, Nadezhda N Kleshchina, Inna S Kalinina, Alexei A Buchachenko

J Chem Phys· February 2019

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