Ola Engkvist - Publications, H-index & Citations

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Ola Engkvist

astrazeneca

55H-index

429Paper Count

1.5WCitation Count

Published Papers 123

Publication Date

A Return to the Logic-First Spirit of Corey’s Retrosynthetic Analysis; Now Implemented in Modern Data-Driven CASP

ACS Central Science

IF10.4

2026-04-29

OAAI

Mikhail Kabeshov; Giulia Bergonzini; Ola Engkvist

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Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations

Journal of Chemical Theory and Computation

IF5.5

2026-04-20

OAAI

Mathias Hilfiker; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Ola Engkvist; Marco Klähn

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Automated DFT-Machine Learning Integration Enables Data-Efficient and Generalizable Feasibility Predictions in Metallaphotoredox sp2–sp3 Cross-Coupling Reactions

ACS Catalysis

IF13.1

2026-02-10

PREAI

Michele Assante; Sara Pahlen; Brenda Pijper; Lili Cao; Ole Specht; Nadja Simeth; Alexei Lapkin; Clive Green; Ola Engkvist; Giulia Bergonzini; Mikhail Kabeshov

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MolEncoder: Improved Masked Language Modeling for Molecules

ARTIFICIAL NEURAL NETWORKS AND MACHINE LEARNING. ICANN 2025 INTERNATIONAL WORKSHOPS AND SPECIAL SESSIONS, PT V

IF0

2026-01-01

PREAI

Krueger, Fabian P.; Osterbacka, Nicklas; Kabeshov, Mikhail; Engkvist, Ola; Tetko, Igor

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MolEncoder: Towards Optimal Masked Language Modeling for Molecules

Digital Discovery

IF5.6

2025-10-29

OAAI

Fabian Per Krüger; Nicklas Österbacka; Mikhail Kabeshov; Ola Engkvist; Igor V. Tetko

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From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning

Chem. Sci.

IF0

2025-09-10

OAAI

Gökçe Geylan; Mikhail Kabeshov; Samuel Genheden; Christos Kannas; Thierry Kogej; Leonardo De Maria; Florian David; Ola Engkvist

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Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry

Molecular Informatics

IF3.1

2025-07-18

OAAI

Emma Svensson; Emma Granqvist; Tomas Bastys; Christos Kannas; Mikhail Kabeshov; Samuel Genheden; Ola Engkvist; Thierry Kogej

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E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assays

JOURNAL OF CHEMINFORMATICS

IF5.7

2025-04-29

OAAI

Palmacci, Vincenzo; Nahal, Yasmine; Welsch, Matthias; Engkvist, Ola; Kaski, Samuel

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Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models

JOURNAL OF CHEMINFORMATICS

IF5.7

2025-03-05

OAAI

Friesacher, Hannah Rosa; Engkvist, Ola; Mervin, Lewis; Moreau, Yves; Arany, Adam

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Human-in-the-loop active learning for goal-oriented molecule generation

JOURNAL OF CHEMINFORMATICS

IF5.7

2024-12-09

OAAI

Nahal, Yasmine; Menke, Janosch; Martinelli, Julien; Heinonen, Markus; Kabeshov, Mikhail; Janet, Jon Paul; Nittinger, Eva; Engkvist, Ola; Kaski, Samuel

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A call for an industry-led initiative to critically assess machine learning for real-world drug discovery

NATURE MACHINE INTELLIGENCE

IF23.9

2024-10-04

PREAI

Wognum, Cas; Ash, Jeremy R.; Aldeghi, Matteo; Rodriguez-Perez, Raquel; Fang, Cheng; Cheng, Alan C.; Price, Daniel J.; Clevert, Djork-Arne; Engkvist, Ola; Walters, W. Patrick

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Exhaustive local chemical space exploration using a transformer model

NATURE COMMUNICATIONS

IF15.7

2024-08-25

OAAI

Tibo, Alessandro; He, Jiazhen; Janet, Jon Paul; Nittinger, Eva; Engkvist, Ola

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Metis: a python-based user interface to collect expert feedback for generative chemistry models

JOURNAL OF CHEMINFORMATICS

IF5.7

2024-08-14

OAAI

Menke, Janosch; Nahal, Yasmine; Bjerrum, Esben Jannik; Kabeshov, Mikhail; Kaski, Samuel; Engkvist, Ola

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Evaluation of reinforcement learning in transformer-based molecular design

JOURNAL OF CHEMINFORMATICS

IF5.7

2024-08-08

OAAI

He, Jiazhen; Tibo, Alessandro; Janet, Jon Paul; Nittinger, Eva; Tyrchan, Christian; Czechtizky, Werngard; Engkvist, Ola

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A data science roadmap for open science organizations engaged in early-stage drug discovery

NATURE COMMUNICATIONS

IF15.7

2024-07-05

OAAI

Edfeldt, Kristina; Edwards, Aled M.; Engkvist, Ola; Guenther, Judith; Hartley, Matthew; Hulcoop, David G.; Leach, Andrew R.; Marsden, Brian D.; Menge, Amelie; Misquitta, Leonie; Mueller, Susanne; Owen, Dafydd R.; Schuett, Kristof T.; Skelton, Nicholas; Steffen, Andreas; Tropsha, Alexander; Vernet, Erik; Wang, Yanli; Wellnitz, James; Willson, Timothy M.; Clevert, Djork-Arne; Haibe-Kains, Benjamin; Schiavone, Lovisa Holmberg; Schapira, Matthieu

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QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-07-01

OAAI

Mervin, Lewis; Voronov, Alexey; Kabeshov, Mikhail; Engkvist, Ola

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AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application

JOURNAL OF CHEMINFORMATICS

IF5.7

2024-05-23

OAAI

Saigiridharan, Lakshidaa; Hassen, Alan Kai; Lai, Helen; Torren-Peraire, Paula; Engkvist, Ola; Genheden, Samuel

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Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics

MACHINE LEARNING-SCIENCE AND TECHNOLOGY

IF4.6

2024-04-15

OAAI

Diez, Juan Viguera; Atance, Sara Romeo; Engkvist, Ola; Olsson, Simon

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Utilizing reinforcement learning for de novo drug design

MACHINE LEARNING

IF2.9

2024-04-08

OAAI

Gummesson Svensson, Hampus; Tyrchan, Christian; Engkvist, Ola; Haghir Chehreghani, Morteza

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The European Lead Factory: Results from a decade of collaborative, public-private, drug discovery programs

DRUG DISCOVERY TODAY

IF7.5

2024-03-01

OAAI

van Vlijmen, Herman; Pannifer, Andrew D.; Cochrane, Phil; Basting, Daniel; Li, Volkhart M.; Engkvist, Ola; Ortholand, Jean -Yves; Wagener, Markus; Duffy, James; Finsinger, Dirk; Davis, Jeremy; van Helden, Steven P.; de Vlieger, Jon S. B.

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Research Directions