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Journal of Chemical Information and Modeling|August 30, 2021
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library DesignVendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, et al.Journal of Cheminformatics|August 8, 2024
Evaluation of reinforcement learning in transformer-based molecular designJiazhen He, Alessandro Tibo, Jon Paul Janet, et al.Journal of Cheminformatics|March 29, 2022
Transformer-based molecular optimization beyond matched molecular pairsJiazhen He, Eva Nittinger, Christian Tyrchan, et al.Communications Chemistry|April 27, 2023
Automated relative binding free energy calculations from SMILES to ΔΔGJ Harry Moore, Christian Margreitter, Jon Paul Janet, et al.Journal of Chemical Information and Modeling|September 18, 2014
Ligand-based target prediction with signature fingerprintsJonathan Alvarsson, Martin Eklund, Ola Engkvist, et al.Journal of Chemical Information and Modeling|February 7, 2019
Accurate Hit Estimation for Iterative Screening Using Venn-ABERS PredictorsRuben Buendia, Thierry Kogej, Ola Engkvist, et al.Molecular Informatics|July 18, 2025
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical IndustryEmma Svensson, Emma Granqvist, Tomas Bastys, et al.Journal of Cheminformatics|August 20, 2021
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertaintyLewis H Mervin, Maria-Anna Trapotsi, Avid M Afzal, et al.Journal of Biomolecular Screening|December 17, 2014
Using the BioAssay Ontology for analyzing high-throughput screening dataLinda Zander Balderud, David Murray, Niklas Larsson, et al.Journal of Cheminformatics|March 21, 2021
Molecular optimization by capturing chemist's intuition using deep neural networksJiazhen He, Huifang You, Emil Sandström, et al.Pageof 27