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Theoretical and Computational Chemistry

Working Paper

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Version 2 posted 20 August 2021

2,039

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1

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Theoretical and Computational Chemistry

Working Paper

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

Thierry Kogej, Emma Svensson, Emma Rydholm, Tomas Bastys, Christos Kannas, Mikhail Kabeshov, Samuel Genheden, Ola Engkvist

Version 1 posted 03 October 2024

251

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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

470

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Theoretical and Computational Chemistry

Working Paper

On the Use of Real-World Datasets for Reaction Yield Prediction

Mandana Saebi, Bozhao Nan, John Herr, Jessica Wahlers, Zhichun Guo, Andrzej Zurański, Thierry Kogej, Per-Ola Norrby, Abigail Doyle, Olaf Wiest, Nitesh Chawla

Version 3 posted 27 September 2021

5,365

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4

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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

1,243

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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

615

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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

401

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7 results in Thierry Kogej in Authors: Thierry Kogej

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

On the Use of Real-World Datasets for Reaction Yield Prediction

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

Expanding the chemical space using a Chemical Reaction Knowledge Graph

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

7 results in Authors: Thierry Kogej