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Theoretical and Computational Chemistry

Working Paper

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2020

2,158

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Theoretical and Computational Chemistry

Working Paper

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 26 November 2020

1,959

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10

Citations

Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reaction Yields using Deep Learning

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 2 posted 12 October 2020

3,977

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Alice Capecchi, Xingguang Cai, Hippolyte Personne, Thilo Köhler, Christian van Delden, Jean-Louis Reymond

Version 1 posted 18 March 2021

653

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Biological and Medicinal Chemistry

Working Paper

Exploring Drugbank in Virtual Reality Chemical Space

Daniel Probst, Jean-Louis Reymond

Version 2 posted 02 August 2018

1,590

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Biological and Medicinal Chemistry

Working Paper

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Alice Capecchi, Daniel Probst, Jean-Louis Reymond

Version 1 posted 19 March 2020

1,189

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Theoretical and Computational Chemistry

Working Paper

Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

Mahendra Awale, Finton Sirockin, Nikolaus Stiefl, Jean-Louis Reymond

Version 2 posted 22 February 2019

1,682

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Organic Chemistry

Working Paper

Stereorandomization as a Method to Probe Peptide Bioactivity

Thissa N. Siriwardena, Bee-Ha Gan, Thilo Köhler, Christian van Delden, Sacha Javor, Jean-Louis Reymond

Version 1 posted 23 December 2020

299

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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,763

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Theoretical and Computational Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,188

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39 results in Jean-Louis Reymond in Authors: Jean-Louis Reymond

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Prediction of Chemical Reaction Yields using Deep Learning

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Exploring Drugbank in Virtual Reality Chemical Space

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Drug Analogs from Fragment Based Long Short-Term Memory Generative Neural Networks

Stereorandomization as a Method to Probe Peptide Bioactivity

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

39 results in Authors: Jean-Louis Reymond