Bioinformatics | Pharmacology RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design. June 17, 2022
Gastroenterology | Pharmacology Discovery of Pyrazolo[3,4-]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation. November 25, 2021
Other Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values. September 12, 2019
Bioinformatics | Medicinal Chemistry | Pharmacology Machine Learning Models for Accurate Prediction of Kinase Inhibitors with Different Binding Modes. August 30, 2019
Chemistry | Drug Discovery | Pharmaceutical Sciences Pushing the boundaries of molecular representation for drug discovery with graph attention mechanism. August 13, 2019
Drug Discovery | Pharmacology Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation. July 31, 2019
Microbiology | Pharmacology Ligands and receptors with broad binding capabilities have common structural characteristics: an antibiotic design perspective. June 12, 2019