Bioinformatics | Biotechnology AttABseq: an attention-based deep learning prediction method for antigen-antibody binding affinity changes based on protein sequences. July 3, 2024
Bioinformatics | Immunology TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides. June 26, 2024
Chemistry | Drug design | Pharmacology A flexible data-free framework for structure-based drug design with reinforcement learning. November 16, 2023
Other Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center. October 18, 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
Bioinformatics | Chemistry | Pharmacology ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery. September 6, 2022
Bioinformatics | Computer Science Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network. August 13, 2022
Chemistry | Drug Discovery | Machine Learning | Pharmaceuticals Knowledge-based BERT: a method to extract molecular features such as computational chemists. April 19, 2022
Chemistry | Computer Science Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning. January 21, 2022
Medical Chemistry | Microbiology | Pharmacology Identification of active molecules against Mycobacterium tuberculosis through machine learning. April 6, 2021
Drug Discovery | Machine Learning Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models. February 18, 2021