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DOI: 10.1039/D5SC01476J

Samuel Genheden and Jason D. Shields

Digital Discovery, 2025, 4, 46
DOI: 10.1039/D4DD00292J

Human-guided synthesis planning via prompting

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Chem. Sci., 2025
DOI: 10.1039/D5SC00927H

Computational tools for the prediction of site- and regioselectivity of organic reactions

Lukas M. Sigmund, Michele Assante, Magnus J. Johansson, Per-Ola Norrby, Kjell Jorner and Mikhail Kabeshov

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DOI: 10.1039/D5SC00541H

Structure-Based Drug Design with a Deep Hierarchical Generative Model

Jesse A. Weller and Remo Rohs

J. Chem. Inf. Model., 2024, 64, 6450
DOI: 10.1021/acs.jcim.4c01193

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

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

J Cheminform, 2024, 16
DOI: 10.1186/s13321-024-00860-x

Investigations into the Efficiency of Computer-Aided Synthesis Planning

Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko and Samuel Genheden

J. Chem. Inf. Model., 2025, 65, 1771
DOI: 10.1021/acs.jcim.4c01821

Sustainable production of chemicals by algorithm-assisted (bio)synthesis

Bartosz A. Grzybowski, Anna Żądło-Dobrowolska, Natalia Onishchenko and Eric S. Larsen

Nat Rev Bioeng, 2025
DOI: 10.1038/s44222-025-00312-7

Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions

Olaf Wiest, Christoph Bauer, Paul Helquist, Per-Ola Norrby and Samuel Genheden

J. Chem. Inf. Model., 2024, 64, 5796
DOI: 10.1021/acs.jcim.4c00370

Real-World Applications and Experiences of AI/ML Deployment for Drug Discovery

Will R. Pitt, Jonathan Bentley, Christophe Boldron, Lionel Colliandre, Carmen Esposito, Elizabeth H. Frush, Jola Kopec, Stéphanie Labouille, Jerome Meneyrol, David A. Pardoe, Ferruccio Palazzesi, Alfonso Pozzan, Jacob M. Remington, René Rex, Michelle Southey, Sachin Vishwakarma and Paul Walker

J. Med. Chem., 2025, 68, 851
DOI: 10.1021/acs.jmedchem.4c03044

Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Mikhail Kabeshov, Rocío Mercado and Samuel Genheden

J. Chem. Inf. Model., 2024, 64, 3021
DOI: 10.1021/acs.jcim.3c01685