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Nature Reviews. Chemistry|April 28, 2023
Evaluation guidelines for machine learning tools in the chemical sciencesAndreas Bender, Nadine Schneider, Marwin Segler, et al.Chemical Science|March 15, 2024
Sample efficient reinforcement learning with active learning for molecular designMichael Dodds, Jeff Guo, Thomas Löhr, et al.SLAS Discovery : Advancing Life Sciences R & D|February 15, 2021
Public-Private Partnerships: Compound and Data Sharing in Drug Discovery and DevelopmentAndrew M Davis, Ola Engkvist, Rebecca J Fairclough, et al.Journal of Medicinal Chemistry|December 16, 2021
Can Generative-Model-Based Drug Design Become a New Normal in Drug Discovery?Hongming ChenJournal of Chemical Information and Modeling|October 21, 2015
Investigating Pharmacological Similarity by Charting Chemical SpaceRosa Buonfiglio, Ola Engkvist, Péter Várkonyi, et al.Journal of Cheminformatics|May 22, 2024
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial applicationLakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, et al.Bioinformatics (Oxford, England)|September 8, 2022
Icolos: a workflow manager for structure-based post-processing of de novo generated small moleculesJ Harry Moore, Matthias R Bauer, Jeff Guo, et al.Drug Discovery Today. Technologies|July 17, 2014
Transporter assays and assay ontologies: useful tools for drug discoveryBarbara Zdrazil, Christine Chichester, Linda Zander Balderud, et al.Journal of Cheminformatics|October 27, 2015
Target prediction utilising negative bioactivity data covering large chemical spaceLewis H Mervin, Avid M Afzal, Georgios Drakakis, et al.Pageof 27