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Theoretical and Computational Chemistry

Working Paper

Link-INVENT: Generative Linker Design with Reinforcement Learning

Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 1 posted 25 April 2022

3,549

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5

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Theoretical and Computational Chemistry

Working Paper

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

Version 1 posted 11 May 2020

576

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1

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Biological and Medicinal Chemistry

Working Paper

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

Benjamin Perry, yuichiro akao, Stacie Canan, Yafeng Cao, Kevin Condroski, Ola Engkvist, sachiko itono, rina kaki, chiaki kimura, Thierry Kogej, Charles E. Mowbray, kazuya nagaoka, Akira Naito, Hiromi Nakai, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, mitsuyuki shimada, David Shum, Nao-aki Watanabe, huanxu xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida

Version 1 posted 04 November 2020

369

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Theoretical and Computational Chemistry

Working Paper

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 19 October 2018

1,756

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Theoretical and Computational Chemistry

Working Paper

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

Version 4 posted 23 September 2019

2,018

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Organic Chemistry

Working Paper

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Samuel Genheden, Agnes Mårdh, Gustav Lahti, Ola Engkvist, Simon Olsson, Thierry Kogej

Version 1 posted 26 October 2021

432

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Theoretical and Computational Chemistry

Working Paper

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 25 November 2020

989

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Practical Notes on Building Molecular Graph Generative Models

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 31 August 2020

733

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Theoretical and Computational Chemistry

Working Paper

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 December 2020

554

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version 1 posted 15 February 2019

641

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1

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Refine Search

55 results in Ola Engkvist in Authors: Ola Engkvist

Link-INVENT: Generative Linker Design with Reinforcement Learning

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

Exploring the GDB-13 Chemical Space Using Deep Generative Models

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

Practical Notes on Building Molecular Graph Generative Models

Clustering of Synthetic Routes Using Tree Edit Distance

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

55 results in Authors: Ola Engkvist