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Journal of Cheminformatics|January 12, 2021
Randomized SMILES strings improve the quality of molecular generative modelsJosep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, et al.Drug Discovery Today. Technologies|January 2, 2021
AI-assisted synthesis predictionSimon Johansson, Amol Thakkar, Thierry Kogej, et al.Journal of Chemical Information and Computer Sciences|January 28, 2003
Prediction of CNS activity of compound libraries using substructure analysisOla Engkvist, Paul Wrede, Ulrich ResterMethods in Molecular Biology (Clifton, N.J.)|November 3, 2021
Has Artificial Intelligence Impacted Drug Discovery?Atanas Patronov, Kostas Papadopoulos, Ola EngkvistJournal of Chemical Information and Modeling|August 3, 2021
Clustering of Synthetic Routes Using Tree Edit DistanceSamuel Genheden, Ola Engkvist, Esben BjerrumRSC Medicinal Chemistry|October 14, 2024
Introduction to the themed collection on 'AI in Medicinal Chemistry'Jian Zhang, Ola Engkvist, Gerhard HesslerACS Central Science|June 5, 2026
A Return to the Logic-First Spirit of Corey's Retrosynthetic Analysis, Now Implemented in Modern Data-Driven CASPMikhail Kabeshov, Giulia Bergonzini, Ola EngkvistFrontiers in Pharmacology|November 22, 2019
Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical ResearchLaurianne David, Josep Arús-Pous, Johan Karlsson, et al.Journal of Chemical Information and Modeling|November 10, 2021
Exploring Graph Traversal Algorithms in Graph-Based Molecular GenerationRocío Mercado, Esben J Bjerrum, Ola EngkvistJournal of Chemical Information and Modeling|March 24, 2023
AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction ModelsSamuel Genheden, Per-Ola Norrby, Ola EngkvistPageof 27