Molecular informaticsжурнал

Статьи, опубликованные в журнале

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• • 2024 Chemoinformatics for corrosion science: Data‐driven modeling of corrosion inhibition by organic molecules
  • Baskin Igor, Ein‐Eli Yair
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany) DOI
• • 2024 Ensemble docking based virtual screening of SARS‐CoV‐2 main protease inhibitors
  • Fomina Anastasia D., Uvarova Victoria I., Kozlovskaya Liubov I., Palyulin Vladimir A., Osolodkin Dmitry I., Ishmukhametov Aydar A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 43 DOI
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  • 2023 Computer‐aided Evaluation of Polyvalent Medications’ Pharmacological Potential. Multiphytoadaptogen as a Case Study
  • Bocharova O.A., Ionov N.S., Kazeev I.V., Shevchenko V.E., Karpova R.V., Sheychenko O.P., Aksyonov A.A., Chulkova S.V., Kucheryanu V.G., Revishchin A.V., Pavlova G.V., Kosorukov V.S., Filimonov D.A., Lagunin A.A., Matveev V.B., Pyatigorskaya N.V., Stilidi I.S., Poroikov V.V.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 42, № 1, с. 1-11 DOI
• • 2023 Conjugated quantitative structure‐property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation
  • Zankov Dmitry, Madzhidov Timur, Baskin Igor, Varnek Alexandre
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany) DOI
• • 2023 Experimentally validated novel factor XIIa inhibitors identified by docking and quantum chemical post-processing
  • Ilin Ivan, Podoplelova Nadezhda, Sulimov A.V., Kutov Danil, Tashchilova Anna, Panteleev Mikhail, Shikhaliev Khidmet, Krysin Mikhail, Stolpovskaya Nadezhda, Potapov Andrey, Sulimov Vladimir
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 42, № 2, с. 1-9 DOI
• • 2022 Quantum-based Modeling of Protein-ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen
  • Polyakov Igor V., Nemukhin Alexander V., Domratcheva Tatiana M., Kulakova Anna M., Grigorenko Bella L.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 41, с. 2200175 DOI
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  • 2021 Multiple Conformer Descriptors for QSAR Modeling
  • Nikonenko Aleksandra, Zankov Dmitry, Baskin Igor, Madzhidov Timur, Polishchuk Pavel
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 40, № 11 DOI
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  • 2020 A Chemographic Audit of anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)
  • Horvath Dragos, Orlov Alexey, Osolodkin Dmitry I., Ishmukhametov Aydar A., Marcou Gilles, Varnek Alexandre
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 39, с. 2000080 DOI
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  • 2020 Antihypoxic action of Panax Japonicus, Tribulus Terrestris and Dioscorea Deltoidea cell cultures in silico and animal studies
  • Lagunin A., Povydysh M., Ivkin D., Luzhanin V., Krasnova M., Okovityi S., Nosov A., Titova M., Tomilova S., Filimonov D., Poroikov V.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 39, № 11, с. 1-12 DOI
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  • 2020 Application of the mol2vec technology to large‐size data visualization and analysis
  • Alexandre Varnek, Shojiro Shibayama, Gilles Marcou, Dragos Horvath, Baskin Igor I., Kimito Funatsu
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 39, № 6, с. 1900170 DOI
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  • 2020 Parallel Generative Topographic Mapping: an Efficient Approach for Big Data Handling
  • Arkadii Lin, Baskin Igor, Marcou Gilles, Marcou Gilles, Horvath Dragos, Horvath Dragos, Beck Bernd, Beck Bernd, Varnek Alexandre, Varnek Alexandre
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 39, № 12, с. 2000009 DOI
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  • 2019 Classification of Metal Binders by Naıve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling
  • Solov’ev Vitaly, Tsivadze Aslan, Marcou Gilles, Varnek Alexandre
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 38, с. 1900002 DOI
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  • 2019 Getting to Know the Neighbours with GTM: the Case of Antiviral Compounds
  • Orlov Alexey A., Khvatov Evgeny V., Koruchekov Alexander A., Nikitina Anastasia A., Zolotareva Anastasia D., Eletskaya Anastasia A., Kozlovskaya Liubov I., Palyulin Vladimir A., Horvath Dragos, Osolodkin Dmitry I., Varnek Alexandre
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 38, с. 1800166 DOI
• • 2018 A Survey of Multi-Task Learning Methods in Chemoinformatics
  • Sosnin Sergey, Vashurina Mariia, Withnall Michael, Karpov Pavel, Fedorov Maxim, Tetko Igor V.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 37 DOI
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  • 2018 Machine learning classification models to improve the docking‐based screening: A case of PI3K‐Tankyrase inhibitors
  • Berishvili V.P., Voronkov A.E., Radchenko E.V., Palyulin V.A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 37, № 11, с. 1800030 DOI
• • 2018 Predictive Models for HOMO and LUMO Energies of N-Donor Heterocycles as Ligands for Lanthanides Separation
  • Solov’ev Vitaly P., Ustynyuk Yuri A., Zhokhova Nelly I., Karpov Kirill V.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany) DOI
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  • 2018 Visualization and Analysis of Complex Reaction Data: the Case of Tautomeric Equilibria
  • Glavatskikh M., Madzhidov T., Baskin I.I., Horvath D., Nugmanov R., Gimadiev T., Marcou G., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 37, № 9-10, с. 1800056 DOI
• • 2017 Energy-Based Neural Networks as a Tool for Harmony-Based Virtual Screening
  • Zhokhova N.I., Baskin I.I.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany) DOI
• • 2017 Generative Topographic Mapping of Conformational Space
  • Horvath D., Baskin I., Marcou G., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany) DOI
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  • 2017 Generative Topographic Mapping of Conformational Space
  • Horvath D., Baskin I., Marcou G., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 36, № 10, с. 1700036 DOI
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  • 2016 Predictive Models for Halogen-Bond Basicity of Binding Sites of Polyfunctional Molecules
  • Glavatskikh M., Madzhidov T., Solov’ev V., Marcou G., Horvath D., Graton J., Le Questel J.Y., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 35, № 2, с. 70-80 DOI
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  • 2016 Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds
  • Glavatskikh M., Madzhidov T., Solov’ev V., Marcou G., Horvath D., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 35, № 11-12, с. 629-638 DOI
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  • 2015 GTM-Based QSAR Models and Their Applicability Domains
  • Gaspar H.A., Baskin I.I., Marcou G., Horvath D., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 34, № 6-7, с. 348-356 DOI
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  • 2015 Perspectives of Halogen Bonding Description in Scoring Functions and QSAR/QSPR: Substituent Effects in Aromatic Core
  • Titov Oleg I., Shulga Dmitry A., Palyulin Vladimir A., Zefirov Nikolay S.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 34, № 6-7, с. 404-416 DOI
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  • 2014 Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules
  • Ruggiu F., Solov'ev V., Marcou G., Horvath D., Graton J., Le Questel J.Y., Varnek A.
  • в журнале Molecular informatics, издательство Wiley-VCH Verlag (Weinheim, Germany, Germany), том 33, № 6-7, с. 477-487 DOI