From Big Data to Artificial Intelligence: chemoinformatics meets new challenges

by Igor V. Tetko, Ola Engkvist
Published 2020-12-01

Memory-assisted reinforcement learning for diverse molecular de novo design

by Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen
Published 2020-11-01

Molecular representations in AI-driven drug discovery: a review and practical guide

by Laurianne David, Amol Thakkar, Rocío Mercado, Ola Engkvist
Published 2020-09-01

Molecular de-novo design through deep reinforcement learning

by Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen
Published 2017-09-01

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

by Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist
Published 2019-08-01

Extending in Silico Protein Target Prediction Models to Include Functional Effects

by Lewis H. Mervin, Avid M. Afzal, Lars Brive, Ola Engkvist, Andreas Bender
Published 2018-06-01

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

by Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Bjerrum
Published 2020-11-01

Exploring the GDB-13 chemical space using deep generative models

by Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Published 2019-03-01

On the Integration of In Silico Drug Design Methods for Drug Repurposing

by Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli
Published 2017-05-01

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

by Lewis H. Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian P. Barrett, Andreas Bender, Ola Engkvist
Published 2021-08-01

SMILES-based deep generative scaffold decorator for de-novo drug design

by Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Published 2020-05-01

Molecular optimization by capturing chemist’s intuition using deep neural networks

by Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Published 2021-03-01

A de novo molecular generation method using latent vector based generative adversarial network

by Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen
Published 2019-12-01

Pluripotent Stem Cell-Derived Hepatocytes Phenotypic Screening Reveals Small Molecules Targeting the CDK2/4-C/EBPα/DGAT2 Pathway Preventing ER-Stress Induced Lipid Accumulation

by Maddalena Parafati, Sang Hyo Bae, R. Jason Kirby, Martina Fitzek, Preeti Iyer, Ola Engkvist, David M. Smith, Siobhan Malany
Published 2020-12-01

Randomized SMILES strings improve the quality of molecular generative models

by Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Published 2019-11-01

Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

by Laurianne David, Laurianne David, Josep Arús-Pous, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck, Hongming Chen, Hongming Chen
Published 2019-11-01

Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics

by Jiangming Sun, Nina Jeliazkova, Vladimir Chupakhin, Jose-Felipe Golib-Dzib, Ola Engkvist, Lars Carlsson, Jörg Wegner, Hugo Ceulemans, Ivan Georgiev, Vedrin Jeliazkov, Nikolay Kochev, Thomas J. Ashby, Hongming Chen
Published 2017-06-01

MAIP: a web service for predicting blood‐stage malaria inhibitors

by Nicolas Bosc, Eloy Felix, Ricardo Arcila, David Mendez, Martin R. Saunders, Darren V. S. Green, Jason Ochoada, Anang A. Shelat, Eric J. Martin, Preeti Iyer, Ola Engkvist, Andreas Verras, James Duffy, Jeremy Burrows, J. Mark F. Gardner, Andrew R. Leach
Published 2021-02-01

Industry-scale application and evaluation of deep learning for drug target prediction

by Noé Sturm, Andreas Mayr, Thanh Le Van, Vladimir Chupakhin, Hugo Ceulemans, Joerg Wegner, Jose-Felipe Golib-Dzib, Nina Jeliazkova, Yves Vandriessche, Stanislav Böhm, Vojtech Cima, Jan Martinovic, Nigel Greene, Tom Vander Aa, Thomas J. Ashby, Sepp Hochreiter, Ola Engkvist, Günter Klambauer, Hongming Chen
Published 2020-04-01

Small molecule inducers of ABCA1 and apoE that act through indirect activation of the LXR pathway

by Jianjia Fan, Rui Qi Zhao, Cameron Parro, Wenchen Zhao, Hsien-Ya Chou, Jerome Robert, Tarek Z. Deeb, Carina Raynoschek, Samantha Barichievy, Ola Engkvist, Marcello Maresca, Ryan Hicks, Johan Meuller, Stephen J. Moss, Nicholas J. Brandon, Michael W. Wood, Iva Kulic, Cheryl L. Wellington
Published 2018-01-01