Ola Engkvist

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 47

Top Venues

Journal of chemical information and modeling

Journal of medicinal chemistry

Nature communications

Communications chemistry

AstraZeneca

Lund University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

AstraZeneca Oct 01 2004

Sweden

Associate Director :: Discovery Sciences

Axxima Pharmaceuticals Gmbh Oct 01 2002 - Aug 31 2004

Germany

Team Leader

CallistoGen AG Jun 01 2000 - Sep 30 2002

Germany

Staff Scientist

J. Heyrovsky Institute of Physical Chemistry Sep 01 1999 - May 31 2000

Czechia

Swedish Research Council Postdoctoral Fellow

University of Cambridge Sep 01 1997 - Aug 31 1999

United Kingdom

Marie Curie Postdoctoral Fellow :: Chemistry

J. Heyrovsky Institute of Physical Chemistry Feb 01 1997 - Jul 31 1997

Czechia

Swedish Institute Grant Holder

Lund University Jan 01 1992 - Jan 31 1997

Sweden

PhD student :: Theoretical Chemistry

Education History

Lund University Jan 01 1992 - Jan 31 1997

Sweden

PHD :: Theoretical Chemistry

Lunds Universitet Tekniska Högskola Sep 01 1986 - Dec 31 1991

Sweden

MSC

Publications

Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet
Sample efficient reinforcement learning with active learning for molecular design. Chemical science 15 (11) (2024)
Kristina Edfeldt, Aled Morgan Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G Hulcoop, Andrew R Leach, Brian D Marsden, Amelie Tjaden, Leonie Misquitta, Susanne Müller, Dafydd R Owen, Kristof T Schütt, Nicholas Skelton, Andreas Steffen, Alexander Trospsha, Erik Vernet, Yanli Wang, James Wellnitz, Timothy M Willson, Djork-Arné Clevert, Benjamin Haibe-Kains, Lovisa Holmberg Schiavone, Matthieu Schapira
A data science roadmap for open science organizations engaged in early-stage drug discovery. Nature communications 15 (1) (2024)
Lewis H Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist
QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. Journal of chemical information and modeling (2024)
Kristina Edfeldt, Aled Morgan Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G Hulcoop, Andrew R Leach, Brian D Marsden, Amelie Tjaden, Leonie Misquitta, Susanne Müller, Dafydd R Owen, Kristof T Schütt, Nicholas Skelton, Andreas Steffen, Alexander Trospsha, Erik Vernet, Yanli Wang, James Wellnitz, Timothy M Willson, Djork-Arné Clevert, Benjamin Haibe-Kains, Lovisa Holmberg Schiavone, Matthieu Schapira
A data science roadmap for open science organizations engaged in early-stage drug discovery. Nature communications 15 (1) (2024)
Kristina Edfeldt, Aled Morgan Edwards, Ola Engkvist, Judith Günther, Matthew Hartley, David G Hulcoop, Andrew R Leach, Brian D Marsden, Amelie Tjaden, Leonie Misquitta, Susanne Müller, Dafydd R Owen, Kristof T Schütt, Nicholas Skelton, Andreas Steffen, Alexander Trospsha, Erik Vernet, Yanli Wang, James Wellnitz, Timothy M Willson, Djork-Arné Clevert, Benjamin Haibe-Kains, Lovisa Holmberg Schiavone, Matthieu Schapira
A data science roadmap for open science organizations engaged in early-stage drug discovery. Nature communications 15 (1) (2024)
Michael Dodds, Jeff Guo, Thomas Löhr, Alessandro Tibo, Ola Engkvist, Jon Paul Janet
Sample efficient reinforcement learning with active learning for molecular design. Chemical science 15 (11) (2024)
Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist
Exhaustive local chemical space exploration using a transformer model. Nature communications 15 (1) (2024)
Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist
Exhaustive local chemical space exploration using a transformer model. Nature communications 15 (1) (2024)
Lewis H Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist
QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. Journal of chemical information and modeling 64 (14) (2024)
Taisuke Tawaraishi, Atsuko Ochida, Yuichiro Akao, Sachiko Itono, Masahiro Kamaura, Thamina Akther, Mitsuyuki Shimada, Stacie Canan, Sanjoy Chowdhury, Yafeng Cao, Kevin Condroski, Ola Engkvist, Amanda Francisco, Sunil Ghosh, Rina Kaki, John M Kelly, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles E Mowbray, Benjamin G Perry
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. Journal of medicinal chemistry 66 (2) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
Morag Rose Hunter, Lili Cui, Benjamin Thomas Porebski, Sara Pereira, Silvia Sonzini, Uchechukwu Odunze, Preeti Iyer, Ola Engkvist, Rebecca Louise Lloyd, Samantha Peel, Alan Sabirsh, Douglas Ross-Thriepland, Arwyn Tomos Jones, Arpan Shailesh Desai
Understanding Intracellular Biology to Improve mRNA Delivery by Lipid Nanoparticles. Small methods (2023)
Samuel Genheden, Per-Ola Norrby, Ola Engkvist
AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction Models. Journal of chemical information and modeling (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling (2023)
Arwa Bin Raies, Ewa Tulodziecka, James Stainer, Lawrence Middleton, Ryan S Dhindsa, Pamela Hill, Ola Engkvist, Andrew R Harper, Slavé Petrovski, Dimitrios Michael Vitsios
Author Correction: DrugnomeAI is an ensemble machine-learning framework for predicting druggability of candidate drug targets. Communications biology 6 (1) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
Taisuke Tawaraishi, Atsuko Ochida, Yuichiro Akao, Sachiko Itono, Masahiro Kamaura, Thamina Akther, Mitsuyuki Shimada, Stacie Canan, Sanjoy Chowdhury, Yafeng Cao, Kevin Condroski, Ola Engkvist, Amanda Francisco, Sunil Ghosh, Rina Kaki, John M Kelly, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles E Mowbray, Benjamin G Perry
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. Journal of medicinal chemistry 66 (2) (2023)
Taisuke Tawaraishi, Atsuko Ochida, Yuichiro Akao, Sachiko Itono, Masahiro Kamaura, Thamina Akther, Mitsuyuki Shimada, Stacie Canan, Sanjoy Chowdhury, Yafeng Cao, Kevin Condroski, Ola Engkvist, Amanda Francisco, Sunil Ghosh, Rina Kaki, John M Kelly, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles E Mowbray, Benjamin G Perry
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. Journal of medicinal chemistry (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
Taisuke Tawaraishi, Atsuko Ochida, Yuichiro Akao, Sachiko Itono, Masahiro Kamaura, Thamina Akther, Mitsuyuki Shimada, Stacie Canan, Sanjoy Chowdhury, Yafeng Cao, Kevin Condroski, Ola Engkvist, Amanda Francisco, Sunil Ghosh, Rina Kaki, John M Kelly, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles E Mowbray, Benjamin G Perry
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. Journal of medicinal chemistry 66 (2) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
Taisuke Tawaraishi, Atsuko Ochida, Yuichiro Akao, Sachiko Itono, Masahiro Kamaura, Thamina Akther, Mitsuyuki Shimada, Stacie Canan, Sanjoy Chowdhury, Yafeng Cao, Kevin Condroski, Ola Engkvist, Amanda Francisco, Sunil Ghosh, Rina Kaki, John M Kelly, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles E Mowbray, Benjamin G Perry
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. Journal of medicinal chemistry 66 (2) (2023)
Taisuke Tawaraishi, Atsuko Ochida, Yuichiro Akao, Sachiko Itono, Masahiro Kamaura, Thamina Akther, Mitsuyuki Shimada, Stacie Canan, Sanjoy Chowdhury, Yafeng Cao, Kevin Condroski, Ola Engkvist, Amanda Francisco, Sunil Ghosh, Rina Kaki, John M Kelly, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles E Mowbray, Benjamin G Perry
Collaborative Virtual Screening Identifies a 2-Aryl-4-aminoquinazoline Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. Journal of medicinal chemistry 66 (2) (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
Wouter Heyndrickx, Lewis H Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H Göller, Yves Moreau, Mathieu N Galtier, Ansgar Schuffenhauer, Hugo Ceulemans
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. Journal of chemical information and modeling (2023)
Sandra Wimberger, Nina Akrap, Mike Firth, Johan Brengdahl, Susanna Engberg, Marie K Schwinn, Michael R Slater, Anders Lundin, Pei-Pei Hsieh, Songyuan Li, Silvia Cerboni, Jonathan Sumner, Burcu Bestas, Bastian Schiffthaler, Björn Magnusson, Silvio Di Castro, Preeti Iyer, Mohammad Bohlooly-Y, Thomas Machleidt, Steve Rees, Ola Engkvist, Tyrell Norris, Elaine B Cadogan, Josep V Forment, Saša Šviković, Pinar Akcakaya, Amir Taheri-Ghahfarokhi, Marcello Maresca
Simultaneous inhibition of DNA-PK and Polϴ improves integration efficiency and precision of genome editing. Nature communications 14 (1) (2023)
J Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L de Groot, Vytautas Gapsys
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications chemistry 6 (1) (2023)
Maria-Anna Trapotsi, Elizabeth Mouchet, Guy Williams, Tiziana Monteverde, Karolina Juhani, Riku Turkki, Filip Miljković, Anton Martinsson, Lewis H Mervin, Kenneth R Pryde, Erik Müllers, Ian Barrett, Ola Engkvist, Andreas Bender, Kevin Moreau
Cell Morphological Profiling Enables High-Throughput Screening for PROteolysis TArgeting Chimera (PROTAC) Phenotypic Signature. ACS chemical biology 17 (7) (2022)
Jeremy P Bost, Miina Ojansivu, Michael J Munson, Emelie Wesén, Audrey Gallud, Dhanu Gupta, Oskar Gustafsson, Osama Saher, Julia Rädler, Stuart G Higgins, Taavi Lehto, Margaret N Holme, Anders Dahlén, Ola Engkvist, Per-Erik Strömstedt, Shalini Andersson, Carl Inge Edvard Smith, Molly M Stevens, Elin K Esbjörner, Anna Collén, Samir El Andaloussi
Novel endosomolytic compounds enable highly potent delivery of antisense oligonucleotides. Communications biology 5 (1) (2022)
Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist, Simon Olsson, Rocío Mercado
<i>De Novo</i> Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. Journal of chemical information and modeling 62 (20) (2022)
Arwa Bin Raies, Ewa Tulodziecka, James Stainer, Lawrence Middleton, Ryan S Dhindsa, Pamela Hill, Ola Engkvist, Andrew R Harper, Slavé Petrovski, Dimitrios Michael Vitsios
DrugnomeAI is an ensemble machine-learning framework for predicting druggability of candidate drug targets. Communications biology 5 (1) (2022)
Amol Thakkar, Veronika Chadimová, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning. Chemical science 12 (9) (2021)
Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum
Clustering of Synthetic Routes Using Tree Edit Distance. Journal of chemical information and modeling 61 (8) (2021)
Maria-Anna Trapotsi, Lewis H Mervin, Avid M Afzal, Noé Sturm, Ola Engkvist, Ian P Barrett, Andreas Bender
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions. Journal of chemical information and modeling 61 (3) (2021)
Rocío Mercado, Esben Jannik Bjerrum, Ola Engkvist
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation. Journal of chemical information and modeling (2021)
Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen
Comparative Study of Deep Generative Models on Chemical Space Coverage. Journal of chemical information and modeling 61 (6) (2021)
Vendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design. Journal of chemical information and modeling (2021)
Yuichiro Akao, Stacie Canan, Yafeng Cao, Kevin Condroski, Ola Engkvist, Sachiko Itono, Rina Kaki, Chiaki Kimura, Thierry Kogej, Kazuya Nagaoka, Akira Naito, Hiromi Nakai, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, Mitsuyuki Shimada, David Shum, Nao-Aki Watanabe, Huanxu Xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida, Charles Mowbray, Benjamin G Perry
Collaborative virtual screening to elaborate an imidazo[1,2-a]pyridine hit series for visceral leishmaniasis. RSC medicinal chemistry 12 (3) (2021)
Laurianne David, Amol Thakkar, Rocío Mercado, Ola Engkvist
Molecular representations in AI-driven drug discovery: a review and practical guide. Journal of cheminformatics 12 (1) (2020)
Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
"Ring Breaker": Neural Network Driven Synthesis Prediction of the Ring System Chemical Space. Journal of medicinal chemistry 63 (16) (2020)
Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
REINVENT 2.0: An AI Tool for De Novo Drug Design. Journal of chemical information and modeling 60 (12) (2020)
Thomas J Struble, Juan C Alvarez, Scott P Brown, Milan Chytil, Justin S Cisar, Renee L DesJarlais, Ola Engkvist, Scott A Frank, Daniel R Greve, Daniel J Griffin, Xinjun Hou, Jeffrey W Johannes, Constantine Kreatsoulas, Brian Lahue, Miriam Mathea, Georg Mogk, Christos A Nicolaou, Andrew D Palmer, Daniel J Price, Richard I Robinson, Sebastian Salentin, Li Xing, Tommi S Jaakkola, William H Green, Regina Barzilay, Connor W Coley, Klavs F Jensen
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of medicinal chemistry 63 (16) (2020)
Maddalena Parafati, Sang Hyo Bae, R Jason Kirby, Martina Fitzek, Preeti Iyer, Ola Engkvist, David M Smith, Siobhan Malany
Pluripotent Stem Cell-Derived Hepatocytes Phenotypic Screening Reveals Small Molecules Targeting the CDK2/4-C/EBPα/DGAT2 Pathway Preventing ER-Stress Induced Lipid Accumulation. International journal of molecular sciences 21 (24) (2020)
Vigneshwari Subramanian, Ekaterina Ratkova, David S Palmer, Ola Engkvist, Maxim Fedorov, Antonio Llinas
Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors. Journal of chemical information and modeling 60 (6) (2020)
Lewis H Mervin, Avid M Afzal, Ola Engkvist, Andreas Bender
Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions. Journal of chemical information and modeling 60 (10) (2020)

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Publication Activity (10 Years)

Top Topics

Top Venues

Ola Engkvist