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ArticlesPeer ReviewedFull Text
De novo generation of hit-like molecules from gene expression signatures using artificial intelligence
Author / Creator:Méndez-Lucio, Oscar ; Baillif, Benoit ; Clevert, Djork-Arné ; Rouquié, David ; Wichard, Joerg
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2020-01, Vol.11 (1), p.10-10, Article 10
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Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design
Author / Creator:Hassen, Alan Kai ; Šícho, Martin ; van Aalst, Yorick J. ; Huizenga, Mirjam C. W. ; Reynolds, Darcy N. R. ; Luukkonen, Sohvi ; Bernatavicius, Andrius ; Clevert, Djork-Arné ; Janssen, Antonius P. A. ; van Westen, Gerard J. P. ; Preuss, Mike
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2025-03, Vol.17 (1), p.41-16, Article 41
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A data science roadmap for open science organizations engaged in early-stage drug discovery
Author / Creator:Edfeldt, Kristina ; Edwards, Aled M. ; Engkvist, Ola ; Günther, Judith ; Hartley, Matthew ; Hulcoop, David G. ; Leach, Andrew R. ; Marsden, Brian D. ; Menge, Amelie ; Misquitta, Leonie ; Müller, Susanne ; Owen, Dafydd R. ; Schütt, Kristof T. ; Skelton, Nicholas ; Steffen, Andreas ; Tropsha, Alexander ; Vernet, Erik ; Wang, Yanli ; Wellnitz, James ; Willson, Timothy M. ; Clevert, Djork-Arné ; Haibe-Kains, Benjamin ; Schiavone, Lovisa Holmberg ; Schapira, Matthieu
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2024-07, Vol.15 (1), p.5640-10, Article 5640
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Accelerating the inference of string generation-based chemical reaction models for industrial applications
Author / Creator:Andronov, Mikhail ; Andronova, Natalia ; Wand, Michael ; Schmidhuber, Jürgen ; Clevert, Djork-Arné
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2025-03, Vol.17 (1), p.31-11, Article 31
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Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks
Author / Creator:Montanari, Floriane ; Kuhnke, Lara ; Ter Laak, Antonius ; Clevert, Djork-Arné
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2019-12, Vol.25 (1), p.44
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Unsupervised Representation Learning for Proteochemometric Modeling
Author / Creator:Kim, Paul T. ; Winter, Robin ; Clevert, Djork-Arné
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2021-11, Vol.22 (23), p.12882
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Assessing technical performance in differential gene expression experiments with external spike-in RNA control ratio mixtures
Author / Creator:Munro, Sarah A. ; Lund, Steven P. ; Pine, P. Scott ; Binder, Hans ; Clevert, Djork-Arné ; Conesa, Ana ; Dopazo, Joaquin ; Fasold, Mario ; Hochreiter, Sepp ; Hong, Huixiao ; Jafari, Nadereh ; Kreil, David P. ; Łabaj, Paweł P. ; Li, Sheng ; Liao, Yang ; Lin, Simon M. ; Meehan, Joseph ; Mason, Christopher E. ; Santoyo-Lopez, Javier ; Setterquist, Robert A. ; Shi, Leming ; Shi, Wei ; Smyth, Gordon K. ; Stralis-Pavese, Nancy ; Su, Zhenqiang ; Tong, Weida ; Wang, Charles ; Wang, Jian ; Xu, Joshua ; Ye, Zhan ; Yang, Yong ; Yu, Ying ; Salit, Marc
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2014-09, Vol.5 (1), p.5125, Article 5125
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Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
Author / Creator:Torren-Peraire, Paula ; Hassen, Alan Kai ; Genheden, Samuel ; Verhoeven, Jonas ; Djork-Arne Clevert ; Preuss, Mike ; Tetko, Igor
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-08
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PAVOOC: Designing CRISPR sgRNAs using 3D protein structures and functional domain annotation
Author / Creator:Schaefer, Moritz ; Djork-Arne Clevert ; Weiss, Bertram ; Steffen, Andreas
Publisher:Cold Spring Harbor: Cold Spring Harbor Laboratory Press
Journal title:bioRxiv, 2018-08
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Artificial intelligence for natural product drug discovery
Author / Creator:Mullowney, Michael W. ; Duncan, Katherine R. ; Elsayed, Somayah S. ; Garg, Neha ; van der Hooft, Justin J. J. ; Martin, Nathaniel I. ; Meijer, David ; Terlouw, Barbara R. ; Biermann, Friederike ; Blin, Kai ; Durairaj, Janani ; Gorostiola González, Marina ; Helfrich, Eric J. N. ; Huber, Florian ; Leopold-Messer, Stefan ; Rajan, Kohulan ; de Rond, Tristan ; van Santen, Jeffrey A. ; Sorokina, Maria ; Balunas, Marcy J. ; Beniddir, Mehdi A. ; van Bergeijk, Doris A. ; Carroll, Laura M. ; Clark, Chase M. ; Clevert, Djork-Arné ; Dejong, Chris A. ; Du, Chao ; Ferrinho, Scarlet ; Grisoni, Francesca ; Hofstetter, Albert ; Jespers, Willem ; Kalinina, Olga V. ; Kautsar, Satria A. ; Kim, Hyunwoo ; Leao, Tiago F. ; Masschelein, Joleen ; Rees, Evan R. ; Reher, Raphael ; Reker, Daniel ; Schwaller, Philippe ; Segler, Marwin ; Skinnider, Michael A. ; Walker, Allison S. ; Willighagen, Egon L. ; Zdrazil, Barbara ; Ziemert, Nadine ; Goss, Rebecca J. M. ; Guyomard, Pierre ; Volkamer, Andrea ; Gerwick, William H. ; Kim, Hyun Uk ; Müller, Rolf ; van Wezel, Gilles P. ; van Westen, Gerard J. P. ; Hirsch, Anna K. H. ; Linington, Roger G. ; Robinson, Serina L. ; Medema, Marnix H.
Publisher:London: Nature Publishing Group UK
Journal title:Nature reviews. Drug discovery, 2023-11, Vol.22 (11), p.895-916
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Parameterized Hypercomplex Graph Neural Networks for Graph Classification
Author / Creator:Le, Tuan ; Bertolini, Marco ; Noé, Frank ; Clevert, Djork-Arné
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-03
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A comprehensive assessment of RNA-seq accuracy, reproducibility and information content by the Sequencing Quality Control Consortium
Author / Creator:Anon
Publisher:New York: Nature Publishing Group US
Journal title:Nature biotechnology, 2014-09, Vol.32 (9), p.903-914
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Equivariant Graph Attention Networks for Molecular Property Prediction
Author / Creator:Le, Tuan ; Noé, Frank ; Clevert, Djork-Arné
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2022-03
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Explaining, Evaluating and Enhancing Neural Networks' Learned Representations
Author / Creator:Bertolini, Marco ; Clevert, Djork-Arné ; Montanari, Floriane
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2022-02
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Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning
Author / Creator:Winter, Robin ; Noé, Frank ; Clevert, Djork-Arné
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-12
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Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity
Author / Creator:Henderson, Ryan ; Clevert, Djork-Arné ; Montanari, Floriane
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-08
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Accelerating the inference of string generation-based chemical reaction models for industrial applications
Author / Creator:Andronov, Mikhail ; Andronova, Natalia ; Wand, Michael ; Schmidhuber, Jürgen ; Clevert, Djork-Arné
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-07
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Auto-Encoding Molecular Conformations
Author / Creator:Winter, Robin ; Noé, Frank ; Clevert, Djork-Arné
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-01
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Gini in a Bottleneck: Sparse Molecular Representations for Graph Convolutional Neural Networks
Author / Creator:Henderson, Ryan ; Clevert, Djork-Arné ; Montanari, Floriane
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2020-11
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Unsupervised Learning of Group Invariant and Equivariant Representations
Author / Creator:Winter, Robin ; Bertolini, Marco ; Le, Tuan ; Noé, Frank ; Clevert, Djork-Arné
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-04
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Showing 1 to 20 of 27 results

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De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

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Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design

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A data science roadmap for open science organizations engaged in early-stage drug discovery

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Accelerating the inference of string generation-based chemical reaction models for industrial applications

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Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks

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Unsupervised Representation Learning for Proteochemometric Modeling

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Assessing technical performance in differential gene expression experiments with external spike-in RNA control ratio mixtures

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Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning

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PAVOOC: Designing CRISPR sgRNAs using 3D protein structures and functional domain annotation

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Artificial intelligence for natural product drug discovery

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Parameterized Hypercomplex Graph Neural Networks for Graph Classification

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A comprehensive assessment of RNA-seq accuracy, reproducibility and information content by the Sequencing Quality Control Consortium

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Equivariant Graph Attention Networks for Molecular Property Prediction

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Explaining, Evaluating and Enhancing Neural Networks' Learned Representations

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Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning

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Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity

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Accelerating the inference of string generation-based chemical reaction models for industrial applications

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Auto-Encoding Molecular Conformations

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Gini in a Bottleneck: Sparse Molecular Representations for Graph Convolutional Neural Networks

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Unsupervised Learning of Group Invariant and Equivariant Representations

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