Personal information

Verified email addresses

Spain, Switzerland, Sweden

Activities

Employment (6)

Evinova (AstraZeneca): Barcelona, Catalonia, ES

2023-08-01 to present | ML Engineer (Human-Centered AI)
Employment
Source: Self-asserted source
Josep Arús-Pous

Roche (Switzerland): Basel, CH

2020-09-01 to present | Senior Scientist (Pharmaceutical Research and Early Development (pRED))
Employment
Source: Self-asserted source
Josep Arús-Pous

University of Bern: Bern, CH

2016-09 to present | PhD student (Department of Chemistry and Biochemistry)
Employment
Source: Self-asserted source
Josep Arús-Pous

AstraZeneca AB: Mölndal, Västra Götaland, SE

2018-03-01 to 2019-08-31 | PhD Student (Hit Discovery)
Employment
Source: Self-asserted source
Josep Arús-Pous

Mind the Byte S.L.: Barcelona, Catalunya, ES

2015-10 to 2016-07 | Software developer / Data scientist
Employment
Source: Self-asserted source
Josep Arús-Pous

Parc de Recerca Biomèdica de Barcelona: Barcelona, Catalunya, ES

2010-10 to 2014-09 | Software engineer / Sysadmin (Consortium)
Employment
Source: Self-asserted source
Josep Arús-Pous

Education and qualifications (3)

University of Bern: Bern, CH

2016-09 to present | PhD in Chemistry and Molecular Sciences (Department of Chemistry and Biochemistry)
Education
Source: Self-asserted source
Josep Arús-Pous

Universitat Pompeu Fabra: Barcelona, Catalunya, ES

2014 to 2016 | MSc in Bioinformatics
Education
Source: Self-asserted source
Josep Arús-Pous

Universitat Politècnica de Catalunya: Barcelona, Catalunya, ES

2003 to 2009 | Computer Engineering (Facultat d'Informàtica de Barcelona)
Education
Source: Self-asserted source
Josep Arús-Pous

Works (34)

A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space

Angewandte Chemie International Edition
2021-01-25 | Journal article
Contributors: Kris Meier; Josep Arús‐Pous; Jean‐Louis Reymond
Source: check_circle
Crossref

A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space

Angewandte Chemie
2021-01-25 | Journal article
Contributors: Kris Meier; Josep Arús‐Pous; Jean‐Louis Reymond
Source: check_circle
Crossref

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

Journal of Cheminformatics
2020-12 | Journal article
Contributors: Josep Arús-Pous; Atanas Patronov; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

REINVENT 2.0: An AI Tool for De Novo Drug Design

Journal of Chemical Information and Modeling
2020-12-28 | Journal article
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Thomas Blaschke; Josep Arús-Pous; Hongming Chen; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov
Source: Self-asserted source
Josep Arús-Pous

REINVENT 2.0 – an AI Tool for De Novo Drug Design

2020-08-26 | Preprint
Contributors: Thomas Blaschke; Josep Arús-Pous; Hongming Chen; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov
Source: check_circle
Crossref

REINVENT 2.0 – an AI Tool for De Novo Drug Design

2020-08-26 | Preprint
Contributors: Thomas Blaschke; Josep Arús-Pous; Hongming Chen; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov
Source: check_circle
Crossref

Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks

Nature Machine Intelligence
2020-05-18 | Journal article
Part of ISSN: 2522-5839
Contributors: Panagiotis-Christos Kotsias; Josep Arús-Pous; Hongming Chen; Ola Engkvist; Christian Tyrchan; Esben Jannik Bjerrum
Source: Self-asserted source
Josep Arús-Pous

REINVENT 2.0 – an AI Tool for De Novo Drug Design

2020-04-08 | Preprint
Contributors: Thomas Blaschke; Josep Arús-Pous; Hongming Chen; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov
Source: check_circle
Crossref

REINVENT 2.0 – an AI Tool for De Novo Drug Design

2020-04-03 | Preprint
Contributors: Thomas Blaschke; Josep Arús-Pous; Hongming Chen; Christian Margreitter; Christian Tyrchan; Ola Engkvist; Kostas Papadopoulos; Atanas Patronov
Source: check_circle
Crossref

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

2020-01-21 | Preprint
Contributors: Josep Arús-Pous; Atanas Patronov; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

ChemRxiv
2020-01-21 | Journal article
Source: Self-asserted source
Josep Arús-Pous
grade
Preferred source (of 2)‎

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

Journal of Cheminformatics
2019 | Journal article
EID:

2-s2.0-85076109353

Contributors: Prykhodko, O.; Johansson, S.V.; Kotsias, P.-C.; Arús-Pous, J.; Bjerrum, E.J.; Engkvist, O.; Chen, H.
Source: Self-asserted source
Josep Arús-Pous via Scopus - Elsevier

Applications of deep-learning in exploiting large-scale and heterogeneous compound data in industrial pharmaceutical research

Frontiers in Pharmacology
2019 | Journal article
EID:

2-s2.0-85075404601

Contributors: David, L.; Arús-Pous, J.; Karlsson, J.; Engkvist, O.; Bjerrum, E.J.; Kogej, T.; Kriegl, J.M.; Beck, B.; Chen, H.
Source: Self-asserted source
Josep Arús-Pous via Scopus - Elsevier

Exploring Chemical Space with Machine Learning

Chimia
2019 | Journal article
EID:

2-s2.0-85077317505

Contributors: Arús-Pous, J.; Awale, M.; Probst, D.; Reymond, J.-L.
Source: Self-asserted source
Josep Arús-Pous via Scopus - Elsevier

Improving Deep Generative Models with Randomized SMILES

2019 | Book chapter
Contributors: Josep Arús-Pous; Simon Johansson; Oleksii Prykhodko; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Exploring the GDB-13 chemical space using deep generative models

Journal of Cheminformatics
2019-12 | Journal article
Contributors: Josep Arús-Pous; Thomas Blaschke; Silas Ulander; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Randomized SMILES strings improve the quality of molecular generative models

Journal of Cheminformatics
2019-12 | Journal article
Contributors: Josep Arús-Pous; Simon Viet Johansson; Oleksii Prykhodko; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

2019-11-25 | Preprint
Contributors: Panagiotis-Christos Kotsias; Josep Arús-Pous; Hongming Chen; Ola Engkvist; Christian Tyrchan; Esben Jannik Bjerrum
Source: check_circle
Crossref

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

2019-11-25 | Preprint
Contributors: Panagiotis-Christos Kotsias; Josep Arús-Pous; Hongming Chen; Ola Engkvist; Christian Tyrchan; Esben Jannik Bjerrum
Source: check_circle
Crossref

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

2019-09-23 | Preprint
Contributors: Oleksii Prykhodko; Simon Viet Johansson; Panagiotis-Christos Kotsias; Josep Arús-Pous; Esben Jannik Bjerrum; Ola Engkvist; Hongming Chen
Source: check_circle
Crossref

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

2019-09-23 | Preprint
Contributors: Oleksii Prykhodko; Simon Viet Johansson; Panagiotis-Christos Kotsias; Josep Arús-Pous; Esben Jannik Bjerrum; Ola Engkvist; Hongming Chen
Source: check_circle
Crossref

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

2019-09-23 | Preprint
Contributors: Panagiotis-Christos Kotsias; Josep Arús-Pous; Hongming Chen; Ola Engkvist; Christian Tyrchan; Esben Jannik Bjerrum
Source: check_circle
Crossref

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

2019-09-11 | Preprint
Contributors: Oleksii Prykhodko; Simon Viet Johansson; Panagiotis-Christos Kotsias; Josep Arús-Pous; Esben Jannik Bjerrum; Ola Engkvist; Hongming Chen
Source: check_circle
Crossref

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

2019-09-04 | Preprint
Contributors: Simon Viet Johansson; Oleksii Prykhodko; Josep Arús-Pous; Ola Engkvist; Hongming Chen
Source: check_circle
Crossref

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

2019-09-04 | Preprint
Contributors: Simon Johansson; Oleksii Ptykhodko; Josep Arús-Pous; Ola Engkvist; Hongming Chen
Source: check_circle
Crossref

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

2019-07-30 | Preprint
Contributors: Josep Arús-Pous; Simon Viet Johansson; Oleksii Prykhodko; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

2019-07-30 | Preprint
Contributors: Josep Arús-Pous; Simon Johansson; Oleksii Prykhodko; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

2019-07-05 | Preprint
Contributors: Josep Arús-Pous; Simon Viet Johansson; Oleksii Prykhodko; Esben Jannik Bjerrum; Christian Tyrchan; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

Deep learning invades drug design and synthesis

Chimia
2018 | Journal article
EID:

2-s2.0-85042926809

Contributors: Arús-Pous, J.; Probst, D.; Reymond, J.-L.
Source: Self-asserted source
Josep Arús-Pous via Scopus - Elsevier

Exploring the GDB-13 Chemical Space Using Deep Generative Models

2018-10-19 | Preprint
Contributors: Josep Arús-Pous; Thomas Blaschke; Silas Ulander; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

Exploring the GDB-13 Chemical Space Using Deep Generative Models

2018-10-19 | Preprint
Contributors: Josep Arús-Pous; Thomas Blaschke; Silas Ulander; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

Exploring the GDB-13 Chemical Space Using Deep Generative Models

2018-10-09 | Preprint
Contributors: Josep Arús-Pous; Thomas Blaschke; Jean-Louis Reymond; Hongming Chen; Ola Engkvist
Source: check_circle
Crossref

Chemical space: Big data challenge for molecular diversity

Chimia
2017 | Journal article
EID:

2-s2.0-85032933645

Contributors: Awale, M.; Visini, R.; Probst, D.; Arús-Pous, J.; Reymond, J.-L.
Source: Self-asserted source
Josep Arús-Pous via Scopus - Elsevier

Virtual Exploration of the Ring Systems Chemical Universe

Journal of Chemical Information and Modeling
2017 | Journal article
EID:

2-s2.0-85035346608

Contributors: Visini, R.; Arús-Pous, J.; Awale, M.; Reymond, J.-L.
Source: Self-asserted source
Josep Arús-Pous via Scopus - Elsevier

Peer review (12 reviews for 3 publications/grants)

Review activity for Journal of chemical information and modeling. (4)
Review activity for Journal of cheminformatics. (7)
Review activity for The journal of physical chemistry. (1)