Esben Jannik Bjerrum
Esben Jannik Bjerrum
Principal Scientist, Deep Chemistry Team Lead, Molecular AI, AstraZeneca
Verified email at - Homepage
Cited by
Cited by
SMILES enumeration as data augmentation for neural network modeling of molecules
EJ Bjerrum
arXiv preprint arXiv:1703.07076, 2017
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), 1-13, 2019
Improving chemical autoencoder latent space and molecular de novo generation diversity with heteroencoders
EJ Bjerrum, B Sattarov
Biomolecules 8 (4), 131, 2018
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
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
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), 1-13, 2019
Molecular generation with recurrent neural networks (RNNs)
EJ Bjerrum, R Threlfall
arXiv preprint arXiv:1705.04612, 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
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
Rigid body essential X‐ray crystallography: Distinguishing the bend and twist of glutamate receptor ligand binding domains
EJ Bjerrum, PC Biggin
Proteins: Structure, Function, and Bioinformatics 72 (1), 434-446, 2008
Tweaking agonist efficacy at N-methyl-D-aspartate receptors by site-directed mutagenesis
KB Hansen, RP Clausen, EJ Bjerrum, C Bechmann, JR Greenwood, ...
Molecular pharmacology 68 (6), 1510-1523, 2005
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
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
Machine learning optimization of cross docking accuracy
E Bjerrum
Computational Biology and Chemistry, 133–144, 2016
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), 1-9, 2020
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
Medicines combinations options and regulatory hurdles.
OJ Bjerrum, Y Gautam, EJ Bjerrum, M Schmiegelow, HC Boonen
European journal of pharmaceutical sciences: official journal of the …, 2013
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
AI-assisted synthesis prediction
S Johansson, A Thakkar, T Kogej, E Bjerrum, S Genheden, T Bastys, ...
Drug Discovery Today: Technologies, 2020
“Ring Breaker”: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space
A Thakkar, N Selmi, JL Reymond, O Engkvist, EJ Bjerrum
Journal of medicinal chemistry 63 (16), 8791-8808, 2020
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