Chemistry Cross-Modal Retrieval Between C NMR Spectra and Structures Based on Focused Libraries. April 2, 2024
Bioinformatics | Drug Discovery | Pharmaceutical Chemistry Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. February 1, 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
Chemical Engineering | Pharmaceutical Sciences Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning. January 12, 2024
Bioinformatics | Drug Discovery Efficient and accurate large library ligand docking with KarmaDock. January 4, 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 | Drug Discovery | Pharmacology ML-PLIC: a web platform for characterizing protein-ligand interactions and developing machine learning-based scoring functions. September 22, 2023
Chemistry Conditional Molecular Generation Net Enables Automated Structure Elucidation Based on C NMR Spectra and Prior Knowledge. March 17, 2023
Cheminformatics | Computer-Aided Drug Discovery SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. February 16, 2023
Bioinformatics | Computational Biology | Drug Discovery ReMODE: a deep learning-based web server for target-specific drug design. December 12, 2022