Publications by authors named "Esben Bjerrum"

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Metis: a python-based user interface to collect expert feedback for generative chemistry models.
Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski

J Cheminform· August 2024

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Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.
Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Simona Kolarova, Raquel López-Ríos de Castro

J Comput Aided Mol Des· August 2023

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Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction.
Simon Viet Johansson, Hampus Gummesson Svensson, Esben Bjerrum, Alexander Schliep, Morteza Haghir Chehreghani

Mol Inform· December 2022

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Human-in-the-loop assisted de novo molecular design.
Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum

J Cheminform· December 2022

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LibINVENT: Reaction-based Generative Scaffold Decoration for Library Design.
Vendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum

J Chem Inf Model· May 2022

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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation.
Rocío Mercado, Esben J Bjerrum, Ola Engkvist

J Chem Inf Model· May 2022

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Transformer-based molecular optimization beyond matched molecular pairs.
Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum

J Cheminform· March 2022

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Clustering of Synthetic Routes Using Tree Edit Distance.
Samuel Genheden, Ola Engkvist, Esben Bjerrum

J Chem Inf Model· August 2021

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Molecular optimization by capturing chemist's intuition using deep neural networks.
Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum

J Cheminform· March 2021

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Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning.
Amol Thakkar, Veronika Chadimová, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Chem Sci· January 2021

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AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning.
Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Bjerrum

J Cheminform· November 2020

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"Ring Breaker": Neural Network Driven Synthesis Prediction of the Ring System Chemical Space.
Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

J Med Chem· August 2020

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SMILES-based deep generative scaffold decorator for de-novo drug design.
Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond

J Cheminform· May 2020

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Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain.
Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Chem Sci· January 2020

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AI-assisted synthesis prediction.
Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Bjerrum, Samuel Genheden

Drug Discov Today Technol· December 2019

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A de novo molecular generation method using latent vector based generative adversarial network.
Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum

J Cheminform· December 2019

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Randomized SMILES strings improve the quality of molecular generative models.
Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan

J Cheminform· November 2019

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Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research.
Laurianne David, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum

Front Pharmacol· November 2019

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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.
Boris Sattarov, Igor I Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum

J Chem Inf Model· March 2019

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Improving Chemical Autoencoder Latent Space and Molecular Generation Diversity with Heteroencoders.
Esben Jannik Bjerrum, Boris Sattarov

Biomolecules· October 2018

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Impaired cerebral microcirculation induced by ammonium chloride in rats is due to cortical adenosine release.
Peter Nissen Bjerring, Esben Jannik Bjerrum, Fin Stolze Larsen

J Hepatol· June 2018

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pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides.
Esben J Bjerrum, Jan H Jensen, Jakob L Tolborg

J Chem Inf Model· August 2017

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Machine learning optimization of cross docking accuracy.
Esben J Bjerrum

Comput Biol Chem· June 2016

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Medicines combinations options and regulatory hurdles.
Ole J Bjerrum, Yvonne Gautam, Esben J Bjerrum, Merete Schmiegelow, Harrie C M Boonen

Eur J Pharm Sci· July 2013

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Rigid body essential X-ray crystallography: distinguishing the bend and twist of glutamate receptor ligand binding domains.
Esben J Bjerrum, Philip C Biggin

Proteins· July 2008

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