Journal of Chemical Information and Modelingжурнал

Статьи, опубликованные в журнале

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• • 2023 Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms
  • Zlobin Alexander, Belyaeva Julia, Golovin Andrey
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 63, № 2, с. 546-560 DOI
• • 2023 Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design
  • Losev Timofey V., Gerasimov Igor S., Panova Maria V., Lisov Alexey A., Abdyusheva Yana R., Rusina Polina V., Zaletskaya Eugenia, Stroganov Oleg V., Medvedev Michael G., Novikov Fedor N.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States) DOI
• • 2022 Interplay between the Enamine and Imine Forms of the Hydrolyzed Imipenem in the Active Sites of Metallo-beta-lactamases and in Water Solution
  • Krivitskaya Alexandra V., Khrenova Maria G.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States) DOI
• • 2022 Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder
  • Bort William, Mazitov Daniyar, Horvath Dragos, Bonachera Fanny, Lin Arkadii, Marcou Gilles, Baskin Igor, Madzhidov Timur, Varnek Alexandre
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 62, № 22, с. 5471-5484 DOI
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  • 2021 CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs
  • Giannos Thomas, Lešnik Samo, Bren Urban, Hodošček Milan, Domratcheva Tatiana, Bondar Ana-Nicoleta
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 31, № 8, с. 3964-3977 DOI
• • 2021 CSDB/SNFG Structure Editor: An Online Glycan Builder with 2D and 3D Structure Visualization
  • Bochkov Andrei Y., Toukach Philip V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 61, № 10, с. 4940-4948 DOI
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  • 2021 Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase
  • Khrenova Maria G., Kulakova Anna M., Nemukhin Alexander V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States) DOI
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  • 2021 Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation
  • Khrenova Maria G., Mulashkin Fedor D., Nemukhin Alexander V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 61, № 10, с. 5125-5132 DOI
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  • 2021 Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach
  • Korolev Vadim V., Nevolin Yuriy M., Manz Thomas A., Protsenko Pavel V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 61, № 12, с. 5774-5784 DOI
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  • 2021 QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
  • Zankov Dmitry V., Matveieva Mariia, Nikonenko Aleksandra V., Nugmanov Ramil I., Baskin Igor I., Varnek Alexandre, Polishchuk Pavel, Madzhidov Timur I.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 61, № 10, с. 4913-4923 DOI
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  • 2020 Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores
  • Khrenova Maria G., Mulashkin Fedor D., Bulavko Egor S., Zakharova Tatiana M., Nemukhin Alexander V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States) DOI
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  • 2020 Graph convolutional neural networks as "general-purpose" property predictors: the universality and limits of applicability
  • Korolev Vadim, Mitrofanov Artem, Korotcov Alexandru, Tkachenko Valery
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 60, № 1, с. 22-28 DOI
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  • 2020 New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations
  • Toukach Philip V., Egorova Ksenia S.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 60, № 3, с. 1276-1289 DOI
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  • 2020 vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Poses
  • Gushchina Irina, Polenova Aleksandra, Suplatov Dmitry, Švedas Vytas, Nilov Dmitry
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States) DOI
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  • 2019 Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase
  • Kots Ekaterina D., Khrenova Maria G., Nemukhin Alexander V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 59, № 5, с. 2299-2308 DOI
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  • 2019 Conjugated QSPR models: application to simultaneous prediction of tautomeric equilibrium constants and acidity of molecules
  • Zankov D.V., Madzhidov T.I., Rakhimbekova A., Gimadiev T., Nugmanov R.I., Kazymova M., Baskin I.I., Varnek A.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 59, № 11, с. 4569-4576 DOI
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  • 2019 De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping
  • Sattarov B., Baskin Igor I., Horvath D., Marcou G., Bjerrum E.J., Varnek A.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 59, № 3, с. 1182-1196 DOI
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  • 2019 Dielectric-dependent strength of interlipid H-bonding in biomembranes: model case study
  • Efremov R.G.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 59, № 6, с. 2765-2775 DOI
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  • 2019 Iterative solvers for empirical partial atomic charges: breaking the curse of cubic numerical complexity
  • Shaymardanov Arslan, Shulga Dmitry A., Palyulin Vladimir A.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 59, № 4, с. 1434-1443 DOI
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  • 2019 Time-domain analysis of molecular dynamics trajectories using deep neural networks: Application to activity ranking of tankyrase inhibitors
  • Berishvili V.P., Perkin V.O., Voronkov A.E., Radchenko E.V., Syed R., Venkata Ramana Reddy C., Pillay V., Kumar P., Choonara Y.E., Kamal A., Palyulin V.A.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 59, № 8, с. 3519-3532 DOI
• • 2018 Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
  • Sosnin Sergey, Karlov Dmitry, Tetko Igor V., Fedorov Maxim V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States) DOI
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  • 2018 Influence of Descriptor Implementation on Compound Ranking Based on Multi-Parameter Assessment
  • Sosnina Ekaterina A., Osolodkin Dmitry I., Radchenko Eugene V., Sergey Sosnin, Palyulin Vladimir A.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 58, № 5, с. 1083-1093 DOI
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  • 2017 Cardiotoxins: functional role of local conformational changes
  • Konshina A.G., Krylov N.A., Efremov R.G.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 57, № 11, с. 2799-2810 DOI
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  • 2017 Role of the Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase
  • Kots Ekaterina D., Lushchekina Sofya V., Varfolomeev Sergey D., Nemukhin Alexander V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 57, № 8, с. 1999-2008 DOI
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  • 2016 Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software
  • Kapaev Roman R., Toukach Philip V.
  • в журнале Journal of Chemical Information and Modeling, издательство American Chemical Society (United States), том 56, № 6, с. 1100-1104 DOI