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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

1,054

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1

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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

797

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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

1,082

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1

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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

1,618

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2

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Theoretical and Computational Chemistry

Working Paper

A close-up look at the chemical space of commercially available building blocks for medicinal chemistry

Yuliana Zabolotna, Dmitriy Volochnyuk, Sergey Ryabukhin, Dragos Horvath, Kostiantyn Gavrylenko, Gilles Marcou, Yurii Moroz, Olexandr Oksiuta, Alexandre Varnek

Version 1 posted 09 July 2021

1,500

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Polymer Science

Working Paper

Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials

Julong Jiang, Zhi Jian Wang, Ruben Staub, Yu Harabuchi, Alexandre Varnek, Jian Ping Gong, Satoshi Maeda

Version 1 posted 13 November 2024

15

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Theoretical and Computational Chemistry

Working Paper

Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson’s catalyst

Philippe Gantzer, Ruben Staub, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek

Version 1 posted 13 May 2024

99

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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

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

Alexey Orlov, Tagir Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Version 1 posted 16 August 2024

225

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Theoretical and Computational Chemistry

Working Paper

CoLiNN: A Tool for Fast Chemical Space Visualization of DNA-Encoded Libraries Without Enumeration

Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek

Version 1 posted 10 July 2024

279

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23 results in Alexandre Varnek in Authors: Alexandre Varnek

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

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

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

A close-up look at the chemical space of commercially available building blocks for medicinal chemistry

Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials

Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson’s catalyst

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

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

CoLiNN: A Tool for Fast Chemical Space Visualization of DNA-Encoded Libraries Without Enumeration

23 results in Authors: Alexandre Varnek