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Theoretical and Computational Chemistry

Working Paper

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

Version 1 posted 23 October 2020

798

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Theoretical and Computational Chemistry

Working Paper

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

Dmitry V. Zankov, Mariia Matveieva, Aleksandra Nikonenko, Ramil Nugmanov, Alexandre Varnek, Pavel Polishchuk, Timur Madzhidov

Version 1 posted 22 December 2020

1,055

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1

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Theoretical and Computational Chemistry

Working Paper

SynPlanner: an end-to-end tool for synthesis planning

Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur Madzhidov, Alexandre Varnek

Version 2 posted 06 August 2024

441

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Theoretical and Computational Chemistry

Working Paper

Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network

William Bort, Igor I. Baskin, Pavel Sidorov, Gilles Marcou, Dragos Horvath, Timur Madzhidov, Alexandre Varnek, Timur Gimadiev, Ramil Nugmanov, Artem Mukanov

Version 1 posted 22 January 2020

1,085

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Theoretical and Computational Chemistry

Working Paper

Atom-to-Atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Timur Madzhidov, Arkadii I. Lin, Ramil Nugmanov, Natalia Dyubankova, Timur Gimadiev, Jörg Kurt Wegner, Assima Rakhimbekova, Tagir Akhmetshin, Zarina Ibragimova, Alexandre Varnek, Rail Suleymanov, Hugo Ceulemans, Jonas Verhoeven

Version 1 posted 30 September 2020

1,624

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2

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Theoretical and Computational Chemistry

Working Paper

Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts

Dmitry Zankov, Timur Madzhidov, Pavel Polishchuk, Pavel Sidorov, Alexandre Varnek

Version 1 posted 14 March 2023

310

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Theoretical and Computational Chemistry

Working Paper

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 18 April 2023

386

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Theoretical and Computational Chemistry

Working Paper

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Evgenii Ziaikin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 06 December 2021

539

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1

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Theoretical and Computational Chemistry

Working Paper

Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE)

William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 26 August 2022

447

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9 results in Timur Madzhidov in Authors: Timur Madzhidov

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach

SynPlanner: an end-to-end tool for synthesis planning

Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network

Atom-to-Atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE)

9 results in Authors: Timur Madzhidov