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Browsing Публикации сотрудников КФУ Scopus by Subject "QSPR"

Now showing items 1-10 of 10

Assessment of tautomer distribution using the condensed reaction graph approach

Unknown author (2018)

© 2018, Springer International Publishing AG, part of Springer Nature. We report the first direct QSPR modeling of equilibrium constants of tautomeric transformations (logKT) in different solvents and at different temperatures, ...
Cross-validation strategies in QSPR modelling of chemical reactions

Rakhimbekova A.; Akhmetshin T.N.; Minibaeva G.I.; Nugmanov R.I.; Gimadiev T.R.; Madzhidov T.I.; Baskin I.I.; Varnek A. (2021)

In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that the conventional k-fold cross-validation (CV) procedure gives an ‘optimistically’ biased ...
Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow

Madzhidov T.I.; Rakhimbekova A.; Afonina V.A.; Gimadiev T.R.; Mukhametgaleev R.N.; Nugmanov R.I.; Baskin I.I.; Varnek A. (2021)

The synthesis of the desired chemical compound is the main task of synthetic organic chemistry. The predictions of reaction conditions and some important quantitative characteristics of chemical reactions as yield and ...
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.; Varnek A. (2016)

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA.Halogen bonding (XB) strength assesses the ability of an electron-enriched group to be involved in complexes with polarizable electrophilic halogenated or diatomic halogen molecules. ...
Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Unknown author (2018)

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim This paper reports SVR (Support Vector Regression) and GTM (Generative Topographic Mapping) modeling of three kinetic properties of cycloaddition reactions: rate constant ...
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. (2016)

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, WeinheimIn this work, we report QSPR modeling of the free energy ΔG of 1 : 1 hydrogen bond complexes of different H-bond acceptors and donors. The modeling was performed on a large ...
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development

Tetko I.; Maran U.; Tropsha A. (2017)

© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, WeinheimThousands of (Quantitative) Structure-Activity Relationships (Q)SAR models have been described in peer-reviewed publications; however, this way of sharing seldom makes models ...
Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

Sidorov P.; Desta I.; Chessé M.; Horvath D.; Marcou G.; Varnek A.; Davioud-Charvet E.; Elhabiri M. (2016)

© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim3-Benzylmenadiones are potent antimalarial agents that are thought to act through their 3-benzoylmenadione metabolites as redox cyclers of two essential targets: the ...
Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

Sidorov P.; Desta I.; Chessé M.; Horvath D.; Marcou G.; Varnek A.; Davioud-Charvet E.; Elhabiri M. (2016)

© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.3-Benzylmenadiones are potent antimalarial agents that are thought to act through their 3-benzoylmenadione metabolites as redox cyclers of two essential targets: the ...
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

Glavatskikh M.; Madzhidov T.; Baskin I.; Horvath D.; Nugmanov R.; Gimadiev T.; Marcou G.; Varnek A. (2018)

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Generative Topographic Mapping (GTM) approach was successfully used to visualize, analyze and model the equilibrium constants (KT) of tautomeric transformations as a ...

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Browsing Публикации сотрудников КФУ Scopus by Subject "QSPR"

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