| SMILES enumeration as data augmentation for neural network modeling of molecules EJ Bjerrum arXiv preprint arXiv:1703.07076, 2017 | 362 | 2017 |
| 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 | 287 | 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 | 259 | 2019 |
| AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning S Genheden, A Thakkar, V Chadimová, JL Reymond, O Engkvist, ... Journal of cheminformatics 12 (1), 70, 2020 | 210 | 2020 |
| 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 | 170 | 2020 |
| Chemformer: a pre-trained transformer for computational chemistry R Irwin, S Dimitriadis, J He, EJ Bjerrum Machine Learning: Science and Technology 3 (1), 015022, 2022 | 164 | 2022 |
| Graph networks for molecular design R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ... Machine Learning: Science and Technology 2 (2), 025023, 2021 | 163 | 2021 |
| Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders EJ Bjerrum, B Sattarov Biomolecules 8 (4), 131, 2018 | 156 | 2018 |
| 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 | 140 | 2020 |
| De novo molecular design by combining deep autoencoder recurrent neural networks with generative topographic mapping B Sattarov, II Baskin, D Horvath, G Marcou, EJ Bjerrum, A Varnek Journal of chemical information and modeling 59 (3), 1182-1196, 2019 | 136 | 2019 |
| Molecular generation with recurrent neural networks (RNNs) EJ Bjerrum, R Threlfall arXiv preprint arXiv:1705.04612, 2017 | 135 | 2017 |
| Data augmentation of spectral data for convolutional neural network (CNN) based deep chemometrics EJ Bjerrum, M Glahder, T Skov arXiv preprint arXiv:1710.01927, 2017 | 124 | 2017 |
| Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain A Thakkar, T Kogej, JL Reymond, O Engkvist, EJ Bjerrum Chemical science 11 (1), 154-168, 2020 | 116 | 2020 |
| Retrosynthetic accessibility score (RAscore)–rapid machine learned synthesizability classification from AI driven retrosynthetic planning A Thakkar, V Chadimová, EJ Bjerrum, O Engkvist, JL Reymond Chemical science 12 (9), 3339-3349, 2021 | 97 | 2021 |
| Molecular optimization by capturing chemist’s intuition using deep neural networks J He, H You, E Sandström, E Nittinger, EJ Bjerrum, C Tyrchan, ... Journal of cheminformatics 13, 1-17, 2021 | 77 | 2021 |
| 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 | 48 | 2019 |
| Design, synthesis, and pharmacology of a highly subtype-selective GluR1/2 agonist,(RS)-2-amino-3-(4-chloro-3-hydroxy-5-isoxazolyl) propionic acid (Cl-HIBO) EJ Bjerrum, AS Kristensen, DS Pickering, JR Greenwood, B Nielsen, ... Journal of medicinal chemistry 46 (11), 2246-2249, 2003 | 47 | 2003 |
| AI-assisted synthesis prediction S Johansson, A Thakkar, T Kogej, E Bjerrum, S Genheden, T Bastys, ... Drug Discovery Today: Technologies 32, 65-72, 2019 | 45 | 2019 |
| LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design V Fialková, J Zhao, K Papadopoulos, O Engkvist, EJ Bjerrum, T Kogej, ... Journal of Chemical Information and Modeling 62 (9), 2046-2063, 2021 | 44 | 2021 |
| Transformer-based molecular optimization beyond matched molecular pairs J He, E Nittinger, C Tyrchan, W Czechtizky, A Patronov, EJ Bjerrum, ... Journal of cheminformatics 14 (1), 18, 2022 | 39 | 2022 |
Ola EngkvistAstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461Verified email at astrazeneca.com
