Bioinformatics | Pharmaceutical Sciences DiffBindFR: an SE(3) equivariant network for flexible protein-ligand docking. May 31, 2024
Chemistry A focus on molecular representation learning for the prediction of chemical properties. April 5, 2024
Bioinformatics | Chemoinformatics | Computational Chemistry PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences. March 1, 2024
Agrochemistry | Chemistry | Drug Discovery | Food Chemistry | Natural Product Research The pursuit of accurate predictive models of the bioactivity of small molecules. February 9, 2024
Bioinformatics | Computational Biology | Proteomics CarsiDock: a deep learning paradigm for accurate protein-ligand docking and screening based on large-scale pre-training. January 26, 2024
Biochemistry | Chemistry EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. December 15, 2023
Immunology | Pharmacology Data-driven discovery of innate immunomodulators machine learning-guided high throughput screening. November 29, 2023
Biocatalysis | Biochemistry EnzyKR: a chirality-aware deep learning model for predicting the outcomes of the hydrolase-catalyzed kinetic resolution. November 16, 2023
Chemistry | Drug design | Pharmacology A flexible data-free framework for structure-based drug design with reinforcement learning. November 16, 2023
Chemistry | Machine Learning Rapid prediction of full spin systems using uncertainty-aware machine learning. October 13, 2023
Bioinformatics | Chemistry MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions. February 27, 2023
Cheminformatics | Computer-Aided Drug Discovery SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. February 16, 2023