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Theoretical and Computational Chemistry

Working Paper

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Paul Kim, Robin Winter, Djork-Arné Clevert

Version 1 posted 08 January 2020

1,719

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2

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Theoretical and Computational Chemistry

Working Paper

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

Oscar Méndez-Lucio, Paula Andrea Marin Zapata, Joerg Wichard, David Rouquié, Djork-Arné Clevert

Version 1 posted 17 January 2020

1,730

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3

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Theoretical and Computational Chemistry

Working Paper

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié, Joerg Wichard

Version 1 posted 05 November 2018

1,649

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3

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Biological and Medicinal Chemistry

Working Paper

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Floriane Montanari, Lara Kuhnke, Antonius ter Laak, Djork-Arné Clevert

Version 1 posted 02 August 2019

805

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Theoretical and Computational Chemistry

Working Paper

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert

Version 1 posted 30 July 2018

1,545

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1

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Theoretical and Computational Chemistry

Working Paper

Img2Mol - Accurate SMILES Recognition from Molecular Graphical Depictions

Djork-Arné Clevert, Tuan Le, Robin Winter, Floriane Montanari

Version 1 posted 29 March 2021

1,511

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1

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Theoretical and Computational Chemistry

Working Paper

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert

Version 1 posted 10 April 2019

1,213

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Biological and Medicinal Chemistry

Working Paper

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balasz Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans

Version 1 posted 13 October 2022

2,178

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6

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Theoretical and Computational Chemistry

Working Paper

Multi-task Proteochemometric Modelling

Anastasia Pentina, Djork-Arné Clevert

Version 1 posted 16 February 2022

581

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Theoretical and Computational Chemistry

Working Paper

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

574

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Refine Search

15 results in Djork-Arne Clevert in Authors: Djork-Arne Clevert

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Img2Mol - Accurate SMILES Recognition from Molecular Graphical Depictions

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information

Multi-task Proteochemometric Modelling

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

15 results in Authors: Djork-Arne Clevert