State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis
Tetko, Igor V, Karpov, Pavel, Van Deursen, Ruud, Godin, Guillaume
Published in Nature communications (04.11.2020)
Published in Nature communications (04.11.2020)
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Journal Article
GEN: highly efficient SMILES explorer using autodidactic generative examination networks
van Deursen, Ruud, Ertl, Peter, Tetko, Igor V., Godin, Guillaume
Published in Journal of cheminformatics (10.04.2020)
Published in Journal of cheminformatics (10.04.2020)
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Journal Article
Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method
Simonin, Céline, Awale, Mahendra, Brand, Michael, van Deursen, Ruud, Schwartz, Julian, Fine, Michael, Kovacs, Gergely, Häfliger, Pascal, Gyimesi, Gergely, Sithampari, Abilashan, Charles, Roch-Philippe, Hediger, Matthias A., Reymond, Jean-Louis
Published in Angewandte Chemie (International ed.) (01.12.2015)
Published in Angewandte Chemie (International ed.) (01.12.2015)
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Journal Article
A Searchable Map of PubChem
Deursen, Ruud van, Blum, Lorenz C, Reymond, Jean-Louis
Published in Journal of chemical information and modeling (22.11.2010)
Published in Journal of chemical information and modeling (22.11.2010)
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Journal Article
Classification of Organic Molecules by Molecular Quantum Numbers
Nguyen, Kong T., Blum, Lorenz C., van Deursen, Ruud, Reymond, Jean-Louis
Published in ChemMedChem (02.11.2009)
Published in ChemMedChem (02.11.2009)
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Journal Article
Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method
Simonin, Céline, Awale, Mahendra, Brand, Michael, van Deursen, Ruud, Schwartz, Julian, Fine, Michael, Kovacs, Gergely, Häfliger, Pascal, Gyimesi, Gergely, Sithampari, Abilashan, Charles, Roch-Philippe, Hediger, Matthias A., Reymond, Jean-Louis
Published in Angewandte Chemie (01.12.2015)
Published in Angewandte Chemie (01.12.2015)
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Journal Article
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis
Tetko, Igor V, Karpov, Pavel, Ruud Van Deursen, Godin, Guillaume
Published in arXiv.org (22.09.2020)
Published in arXiv.org (22.09.2020)
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Paper
Journal Article
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions
Capela, Fabio, Nouchi, Vincent, Ruud Van Deursen, Tetko, Igor V, Godin, Guillaume
Published in arXiv.org (30.10.2019)
Published in arXiv.org (30.10.2019)
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Paper
Journal Article
Machine Learning Predicts Degree of Aromaticity from Structural Fingerprints
Ponting, David J, van Deursen, Ruud, Ott, Martin A
Published in Journal of chemical information and modeling (26.10.2020)
Published in Journal of chemical information and modeling (26.10.2020)
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Journal Article