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6 results in Authors: Timur Gimadiev

Theoretical and Computational Chemistry

Working Paper

DOPtools: a Python platform for descriptor calculation and model optimization. Overview and usage guide

Said Byadi, Philippe Gantzer, Timur Gimadiev, Pavel Sidorov

Version 1 posted 16 July 2024

284

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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

1,672

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Citations

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

1,095

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Citations

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

811

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Catalysis

Working Paper

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors

Nobuya Tsuji, Pavel Sidorov, Chendan Zhu, Yuuya Nagata, Timur Gimadiev, Alexandre Varnek, Benjamin List

Version 1 posted 29 July 2022

919

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Citations

Theoretical and Computational Chemistry

Working Paper

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Version 1 posted 05 October 2022

236

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6 results in Timur Gimadiev in Authors: Timur Gimadiev

DOPtools: a Python platform for descriptor calculation and model optimization. Overview and usage guide

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

Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network

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

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

6 results in Authors: Timur Gimadiev