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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

2,157

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Theoretical and Computational Chemistry

Working Paper

A reagent-driven visual method for analyzing chemical reaction data

Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, Djork-Arné Clevert

Version 1 posted 24 January 2024

484

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Theoretical and Computational Chemistry

Working Paper

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden

Version 2 posted 08 October 2024

254

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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

890

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1

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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

1,584

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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

1,678

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3

Citations

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

837

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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

1,762

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1

Citations

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

1,568

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1

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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

634

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17 results in Djork-Arné Clevert in Authors: Djork-Arné Clevert

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

A reagent-driven visual method for analyzing chemical reaction data

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

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

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

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

Modeling Physico-Chemical ADMET Endpoints With Multitask Graph Convolutional Networks

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Img2Mol - Accurate SMILES Recognition from Molecular Graphical Depictions

Multi-task Proteochemometric Modelling

17 results in Authors: Djork-Arné Clevert