• A
  • A
  • A
  • АБВ
  • АБВ
  • АБВ
  • A
  • A
  • A
  • A
  • A
Обычная версия сайта
  • RU
  • EN
  • HSE University
  • Publications
  • Articles
  • Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
  • RU
  • EN
Расширенный поиск
Высшая школа экономики
Национальный исследовательский университет
Priority areas
  • business informatics
  • economics
  • engineering science
  • humanitarian
  • IT and mathematics
  • law
  • management
  • mathematics
  • sociology
  • state and public administration
by year
  • 2027
  • 2026
  • 2025
  • 2024
  • 2023
  • 2022
  • 2021
  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2013
  • 2012
  • 2011
  • 2010
  • 2009
  • 2008
  • 2007
  • 2006
  • 2005
  • 2004
  • 2003
  • 2002
  • 2001
  • 2000
  • 1999
  • 1998
  • 1997
  • 1996
  • 1995
  • 1994
  • 1993
  • 1992
  • 1991
  • 1990
  • 1989
  • 1988
  • 1987
  • 1986
  • 1985
  • 1984
  • 1983
  • 1982
  • 1981
  • 1980
  • 1979
  • 1978
  • 1977
  • 1976
  • 1975
  • 1974
  • 1973
  • 1972
  • 1971
  • 1970
  • 1969
  • 1968
  • 1967
  • 1966
  • 1965
  • 1964
  • 1963
  • 1958
  • More
Subject
News
May 25, 2026
HSE Scientists Train Neural Network to 'Hear' Faults in Electric Motors
Researchers at the AI and Digital Science Institute of the HSE Faculty of Computer Science have developed a new method—the Signature-Guided Data Augmentation (SGDA) framework—that achieves 99% accuracy in motor fault detection and 86% accuracy in fault classification. The application of this approach can reduce industrial equipment repair costs, minimise downtime, and improve production safety. The study results have been published in Engineering Applications of Artificial Intelligence.
May 25, 2026
'The Humanities Serve as a Conscience'
Maria Mizernaia studies Soviet literature and the history of book publishing. In this interview for the HSE Young Scientists project, she discusses plans to publish a novel about besieged Leningrad, AI-provoked reflections on what it means to be human, and how novels can help satisfy our dopamine hunger.
May 25, 2026
Is It Possible to Predict a Citys Life Based on the Shape of Its Neighbourhoods?
Is it possible to predict, based on the configuration of streets and buildings, where a café will open or where traffic congestion will occur? Participants in the Spatial Analysis and Modelling of Urban Processes research and study group use open data and machine learning to identify universal patterns. Alexander Sheludkov and Eduard Somov discuss the purpose of comparing cities, the need for new forms of urban statistics, and how open data is transforming approaches to urban studies.

 

Have you spotted a typo?
Highlight it, click Ctrl+Enter and send us a message. Thank you for your help!

Publications
  • Books
  • Articles
  • Chapters of books
  • Working papers
  • Report a publication
  • Research at HSE

?

Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors

Mendeleev Communications. 2020. Vol. 30. No. 4. P. 419–420.
Svitanko Igor, Stroylov V.

Identification of disulfiram and neratinib as putative covalent inhibitors of SARS-CoV-2 virus main protease Mpro by a combination of 'on-top docking' procedure, expert evaluation of potential hits and molecular dynamics is reported herein. This finding shows the importance of further development of virtual screening add-ons.

Research target: Chemistry Computer Science
Priority areas: IT and mathematics
Language: English
DOI
Text on another site
Keywords: компьютерное моделированиеmolecular modelingCOVID-19COVID-19
Similar publications
The recognition-by-components method
Mylnikov L., Slivnitsin P., Engineering Applications of Artificial Intelligence 2026 Vol. 179 Article 115185
The paper describes a applied artificial intelligence task of recognition-by-components method of real objects based on the recognition of a limited set of primitives or components. The recognition-by-components makes it possible to determine the components, that compose an object, and increase the number of recognizable objects without degrading the recognition quality. Training is performed on ...
Added: May 29, 2026
Brain-Computer Interfaces for Gait Rehabilitation After Stroke A Scoping Review
Mokienko O., Zisman M. A., Bobrov P. et al., American Journal of Physical Medicine and Rehabilitation 2026 Vol. 105 No. 6 P. 555–563
Brain-computer interfaces (BCIs) represent a promising technology for restoring lower limb motor functions and gait after stroke. The application of BCIs in this field is supported by a limited number of studies. The objective of the review was to systematically and critically evaluate the current evidence on the use of BCIs for lower limb function ...
Added: May 28, 2026
An IQA/QTAIM Approach to the Chalcogen Bond
Novikov A., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210
Chalcogen bonds (ChBs) are often interpreted as 𝜎-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical X2Ch···X– complexes (X = F, Cl; Ch = O, S) using the Interacting Quantum Atoms (IQA) energy decomposition within ...
Added: May 27, 2026
Singlet oxygen-mediated oxidation of sulfides with palladium(II) porphyrinates: The effect of partly conjugated peripheral substituents
Uskov F., Korobkov S., Birin K. P. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936
Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...
Added: May 27, 2026
ИНФОРМАЦИОННЫЕ ТЕХНОЛОГИИ И ТЕХНИЧЕСКИЕ СРЕДСТВА УПРАВЛЕНИЯ (ICCT-2024)
М.: Институт проблем управления им. В.А. Трапезникова РАН, 2024.
В сборник вошли материалы VIII Международной научной конференции «Информационные технологии и технические средства управления» (ICCT-2024). На конференции были рассмотрены вопросы, касающиеся перспектив развития научного приборостроения в телекоммуникационных и управляющих системах, биомедицинской информатики, аппаратного и программного обеспечения информационнокоммуникационных систем, надежности, диагностики и неразрушающего контроля, систем управления и автоматизации, цифровых экосистем, управления производством и логистикой, методов математического ...
Added: May 27, 2026
Synthesis of Zwitterionic conjugates of cobalt Bis(dicarbollide) with BODIPY and their Photophysical properties and biological studies
Mezentsev I., Dudarova N., Druzina A. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 479 Article 117316
Novel cobalt bis(dicarbollide) based terminal alkynes with charge-compensated group in a spacer were synthesized by the nucleophilic ring-opening reactions of cyclic oxonium derivatives of cobalt bis(dicarbollide) with N,N-dimethylbut-3-yn-1-amine. A series of zwitterionic conjugates of cobalt bis(dicarbollide) with BODIPY were synthesized using the copper(I)-catalyzed azide-alkyne cycloaddition reaction. The absorption-emission spectra of the synthesized fluorescent conjugates of cobalt ...
Added: May 27, 2026
Non-linear in-band interference cancellation on base of conjugate gradients method
Degtyarev A., Bakhurin S., Yudin N., DSPA 2026 P. 1–6
This paper investigates one possible solution to the problem of self-interference cancellation (SIC) arising in the design of in-band full-duplex (IBFD) communication systems. Self-interference cancellation is performed in the digital domain using multilayer nonlinear models adapted via gradient-based optimization. The presence of local minima and saddle points during the adaptation of multilayer models limits the ...
Added: May 26, 2026
28th European Conference on Artificial Intelligence, 25-30 October 2025, Bologna, Italy – Including 14th Conference on Prestigious Applications of Intelligent Systems (PAIS 2025)
IOS Press, 2025.
Added: May 26, 2026
Comparative Study of Training Methods and Architectures of Echo State Networks
Androsov I., Proceedings of the Institute for System Programming of the RAS 2026 Vol. 38 No. 3 P. 87–114
This paper examines echo state networks (ESNs), one of the most prevalent approaches to implementing reservoir computing. An ESN consists of a recurrent neural network with fixed (untrained) weights and a readout layer that is typically linear and trainable. This approach enables the creation of energyefficient and computationally efficient neural networks capable of real-time learning. However, since ...
Added: May 26, 2026
Revealing Structure-Reporting Patterns of Pyruvylation Effects on 13C NMR Chemical Shifts in Natural Saccharides
Toukach P., Smirnova N. S., Zdorovenko E. L. et al., Analytical Chemistry 2026 Vol. 98 No. 15 P. 10988–10996
Pyruvylation is one of the immunochemically relevant modifications of O-antigens in bacterial and fungal cells. Therefore, fast and relatively simple analytical methods for identifying this modification are highly demanded. 13C NMR spectroscopy is the best candidate for this purpose, but its successful application requires using reference structures and reliable databases. In this work, we collected ...
Added: May 25, 2026
Рефакторинг исходного кода на основе LLM и расширения UML
Караваева Е. А., Кулигин Л. А., Rezunik L. et al., Труды Института системного программирования РАН 2026 Т. 38 № 3 С. 67–94
В статье представлен метод рефакторинга исходного кода на основе интеграции большой языковой модели (LLM) и расширенной UML-модели программного кода. Предложенный подход позволяет выявлять проблемные участки кода с использованием функций тревожности и структурных метрик классов, а затем выполнять автоматизированный рефакторинг. Ключевой особенностью метода является использование LLM для генерации формальных спецификаций на языке OCL (Object Constraint Language), ...
Added: May 24, 2026
Sodium Hypophosphite Assisted Ruthenium Catalyzed Reductive Amination under Mild Conditions
Зверева О., Клюев Ф. С., Lebedeva N. et al., Organic Letters 2025 Vol. 27 No. 50 P. 13711–13716
Added: May 23, 2026
Coping with AI errors with provable guarantees
Tyukin I., Tyukina T., van Helden D. P. et al., Information Sciences 2024 Vol. 678 Article 120856
AI errors pose a significant challenge, hindering real-world applications. This work introduces a novel approach to cope with AI errors using weakly supervised error correctors that guarantee a specific level of error reduction. Our correctors have low computational cost and can be used to decide whether to abstain from making an unsafe classification. We provide ...
Added: May 23, 2026
Overcoming the Curse of Dimensionality with Synolitic AI
Zaikin A., Sviridov I., Sosedka A. et al., Technologies 2026 Vol. 14 No. 2 Article 84
High-dimensional tabular data are common in biomedical and clinical research, yet conventional machine learning methods often struggle in such settings due to data scarcity, feature redundancy, and limited generalization. In this study, we systematically evaluate Synolitic Graph Neural Networks (SGNNs), a framework that transforms high-dimensional samples into sample-specific graphs by training ensembles of low-dimensional pairwise ...
Added: May 23, 2026
Stable On-the-Fly Learning for Dynamic Neural Networks With Delayed Inputs
Chertopolokhov V., Mukhamedov A., Bugriy G. et al., IEEE Access 2026 Vol. 14 P. 14369–14392
This study presents on-the-fly identification and multi-step prediction of nonlinear systems with delayed inputs using a dynamic neural network combined with a smooth projection onto ellipsoids. The projection enforces parameter constraints that guarantee stability, while a Lyapunov–Krasovskii analysis yields computable ultimate error bounds. Riccati-type matrix inequalities are derived, providing an efficient vectorization–projection–devectorization implementation suitable for ...
Added: May 22, 2026
TBAT as “Multitool” Catalyst for Polysiloxane Synthesis, Modification, and Recycling
Mikhail A. Losev, Andrey S. Kozlov, Afanasyev O. et al., ACS Catalysis 2026 Vol. 16 No. 10 P. 9380–9386
A convenient, stable, and non-toxic substance, tetrabutylammonium difluorotriphenylsilicate (TBAT), can be used as an organocatalyst in all stages of polymer lifetime: synthesis, modification, and recycling. The fluorine-containing initiator showed high activity in the polymerization of siloxanes compared to classic organocatalytic systems. Using kinetically controlled ROP, a high-molecular-weight PDMS (Mn up to 820 𝑘𝑔/𝑚𝑜𝑙) was prepared at room ...
Added: May 22, 2026
Reductive coupling of nitroarenes with carboxylic acids – a direct route to amide synthesis
Лосев М. А., Козлов А. С., Клюев Ф. С. et al., Organic and Biomolecular Chemistry 2023 Vol. 21 No. 42 P. 8477–8481
A simple and atom-efficient way to prepare amides directly from carboxylic acids and nitroarenes was developed. Carbon monoxide as a sole reducing agent provides the ultimate selectivity of the protocol. A straightforward and selective way for the preparation of amides from nitroarenes and carboxylic acids using carbon monoxide as a reductant was developed. This protocol ...
Added: May 22, 2026
Опыт применения сетевого анализа (SNA) в историческом нарративе полисубъектного региона (на примере валлийской хроники Brut y Tywysogyon)
Loshkareva M. E., Matveeva N., Вестник Томского государственного университета. История 2026 № 100 С. 112–118
This research is an endeavor to apply social network analysis (SNA) to the study of a medieval narrative source. The authors suppose that the use of network analysis may offer new possibilities in the study of the history of regions characterized by some political fragmentation. Authors tried to construct networks of historical interactions from 1193 ...
Added: May 22, 2026
Reproducible Benchmark of Wavelet-Enhanced Intrabody Communication Biometric Identification
Jin S., Komarov M. M., Scientific Reports 2026
Intrabody communication (IBC) channels offer physiological diversity that can be leveraged for passive biometric identification in wearable devices. Recent reports of over 99 per cent identification accuracy have frequently resulted from data leakage, where samples from the same subject are seen in both training and evaluation, yielding inflated and unreliable metrics. In this work, we ...
Added: May 21, 2026
ML-based Fast Simulation of FARICH Responses
Shipilov F., Barnyakov A., Ivanov A. et al., / Series Physics "arxiv.org". 2026.
A fast simulation of the detector response is a vital task in high-energy physics (HEP). Traditional Monte-Carlo methods form the backbone of modern particle physics simulation software but are computationally expensive. We present a machine-learning-based approach to fast simulation of the Focusing Aerogel Ring Imaging Cherenkov (FARICH) detector response. Given a particle track and momentum, ...
Added: May 19, 2026
Proceedings of the 19th Conference of the European Chapter of the Association for Computational Linguistics (Volume 3: System Demonstrations)
Rabat: Association for Computational Linguistics, 2026.
Added: May 19, 2026
Natural hazard database from Internet publications: text mining with a large language model
Derkacheva A., Sakirkina M., Kraev G. et al., /. 2026.
Comprehensive data on natural hazards and their consequences are crucial for effective for risk assessment, adaptation planning, and emergency response. However, many countries face challenges with fragmented, inconsistent, and inaccessible data, particularly regarding local-scale events. To address this data gap in Russia, we developed an end-to-end processing pipeline that scrapes news from various online sources, ...
Added: April 28, 2026
Аналитический обзор аудиовизуальных систем для определения средств индивидуальной защиты на лице человека
Dvoynikova A., Маркитантов М. В., Рюмина Е. В. et al., Информатика и автоматизация (Труды СПИИРАН) 2021 Т. 20 № 5 С. 1116–1152
Начиная с 2019 года все страны мира столкнулись со стремительным распространением пандемии, вызванной коронавирусной инфекцией COVID-19, борьба с которой продолжается мировым сообществом и по настоящее время. Несмотря на очевидную эффективность средств индивидуальной защиты органов дыхания от заражения коронавирусной инфекцией, многие люди пренебрегают использованием защитных масок для лица в общественных местах. Поэтому для контроля и своевременного ...
Added: April 24, 2026
Algorithmic overlaps as thermodynamic variables: from local to cluster Monte Carlo dynamics in critical phenomena
Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...
Added: April 20, 2026
  • About
  • About
  • Key Figures & Facts
  • Sustainability at HSE University
  • Faculties & Departments
  • International Partnerships
  • Faculty & Staff
  • HSE Buildings
  • HSE University for Persons with Disabilities
  • Public Enquiries
  • Studies
  • Admissions
  • Programme Catalogue
  • Undergraduate
  • Graduate
  • Exchange Programmes
  • Summer University
  • Summer Schools
  • Semester in Moscow
  • Business Internship
  • Research
  • International Laboratories
  • Research Centres
  • Research Projects
  • Monitoring Studies
  • Conferences & Seminars
  • Academic Jobs
  • Yasin (April) International Academic Conference on Economic and Social Development
  • Media & Resources
  • Publications by staff
  • HSE Journals
  • Publishing House
  • iq.hse.ru: commentary by HSE experts
  • Library
  • Economic & Social Data Archive
  • Video
  • HSE Repository of Socio-Economic Information
  • HSE1993–2026
  • Contacts
  • Copyright
  • Privacy Policy
  • Site Map
Edit