REINVENT 2.0: an AI tool for de novo drug design T Blaschke, J Arús-Pous, H Chen, C Margreitter, C Tyrchan, O Engkvist, ... Journal of chemical information and modeling 60 (12), 5918-5922, 2020 | 378 | 2020 |
A de novo molecular generation method using latent vector based generative adversarial network O Prykhodko, SV Johansson, PC Kotsias, J Arús-Pous, EJ Bjerrum, ... Journal of Cheminformatics 11, 1-13, 2019 | 376 | 2019 |
Randomized SMILES strings improve the quality of molecular generative models J Arús-Pous, SV Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ... Journal of cheminformatics 11, 1-13, 2019 | 318 | 2019 |
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks PC Kotsias, J Arús-Pous, H Chen, O Engkvist, C Tyrchan, EJ Bjerrum Nature Machine Intelligence 2 (5), 254-265, 2020 | 206 | 2020 |
Exploring the GDB-13 chemical space using deep generative models J Arús-Pous, T Blaschke, S Ulander, JL Reymond, H Chen, O Engkvist Journal of cheminformatics 11, 1-14, 2019 | 186 | 2019 |
SMILES-based deep generative scaffold decorator for de-novo drug design J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ... Journal of cheminformatics 12, 1-18, 2020 | 173 | 2020 |
Chemical space: big data challenge for molecular diversity M Awale, R Visini, D Probst, J Arús-Pous, JL Reymond Chimia 71 (10), 661-661, 2017 | 66 | 2017 |
Applications of deep-learning in exploiting large-scale and heterogeneous compound data in industrial pharmaceutical research L David, J Arús-Pous, J Karlsson, O Engkvist, EJ Bjerrum, T Kogej, ... Frontiers in pharmacology 10, 1303, 2019 | 61 | 2019 |
Virtual exploration of the ring systems chemical universe R Visini, J Arús-Pous, M Awale, JL Reymond Journal of chemical information and modeling 57 (11), 2707-2718, 2017 | 38 | 2017 |
Exploring chemical space with machine learning J Arús-Pous, M Awale, D Probst, JL Reymond Chimia 73 (12), 1018-1018, 2019 | 25 | 2019 |
The generated databases (GDBs) as a source of 3D-shaped building blocks for use in medicinal chemistry and drug discovery K Meier, SO Bühlmann, J Arus Pous, JL Reymond Chimia 74 (4), 241-246, 2020 | 20 | 2020 |
A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space K Meier, J Arús‐Pous, JL Reymond Angewandte Chemie 133 (4), 2102-2105, 2021 | 13 | 2021 |
Deep Learning Invades Drug Design and Synthesis: Medical Chemistry and Chemical Biology Highlights J Arús-Pous, D Probst, JL Reymond Chimia 72 (1-2), 70-70, 2018 | 9 | 2018 |
Molecular De Novo Design Through Deep Generative Models O Engkvist, J Arús-Pous, EJ Bjerrum, H Chen | 6 | 2020 |
Improving deep generative models with randomized smiles J Arús-Pous, S Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ... International Conference on Artificial Neural Networks, 747-751, 2019 | 4 | 2019 |
Comparison between SMILES-based differential neural computer and recurrent neural network architectures for de novo molecule design SV Johansson, O Prykhodko, J Arús-Pous, O Engkvist, H Chen | 2 | 2019 |
Exploring the Chemical Space Using Enumerative and Deep Learning Approaches J Arús-Pous Universität Bern, Philosophisch-naturwissenschaftliche Fakultät, 2020 | | 2020 |
Artificial Intelligence: New Opportunities for Chemical Research? T Luksch, HP Lüthi Chimia 73 (12), 969, 2019 | | 2019 |