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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

818

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Theoretical and Computational Chemistry

Working Paper

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

Version 1 posted 21 December 2021

444

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Biological and Medicinal Chemistry

Working Paper

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,298

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Theoretical and Computational Chemistry

Working Paper

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 04 August 2021

938

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Theoretical and Computational Chemistry

Working Paper

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 2 posted 10 July 2024

699

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Theoretical and Computational Chemistry

Working Paper

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Emma Rydholm, Tomas Bastys, Emma Svensson, Christos Kannas, Ola Engkvist, Thierry Kogej

Version 1 posted 25 August 2023

650

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Theoretical and Computational Chemistry

Working Paper

Generation of conformational ensembles of small molecules via Surrogate Model-Assisted Molecular Dynamics

Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson

Version 1 posted 24 November 2023

497

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

Version 1 posted 14 May 2024

1,338

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

4,768

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1

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Theoretical and Computational Chemistry

Working Paper

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

Lewis Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist

Version 2 posted 27 March 2024

1,691

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1

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Refine Search

59 results in Ola Engkvist in Authors: Ola Engkvist

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Automated relative binding free energy calculations: from SMILES to ΔΔG

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Expanding the chemical space using a Chemical Reaction Knowledge Graph

Generation of conformational ensembles of small molecules via Surrogate Model-Assisted Molecular Dynamics

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

59 results in Authors: Ola Engkvist