Bioinformatics | Molecular Biology | Pharmacology Highly accurate carbohydrate-binding site prediction with DeepGlycanSite. June 17, 2024
Artificial Intelligence | Drug Discovery | Pharmaceutical Sciences MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules. April 8, 2023
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
Biomedicine | RNA Biology | Transcriptomics Drug target inference by mining transcriptional data using a novel graph convolutional network framework. October 22, 2021
Chemistry | Drug design | Pharmaceuticals A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling. September 21, 2021
Neuropsychiatry | Neuroscience | Pharmacology Automated design and optimization of multitarget schizophrenia drug candidates by deep learning. August 5, 2020
Bioinformatics | Pharmacology TransformerCPI: Improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments. May 19, 2020
Bioinformatics | Pharmaceutical Sciences Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods. September 11, 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
Other KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules. June 22, 2019
Computational Biology | Drug Discovery | Pharmaceuticals Artificial intelligence in drug design. January 7, 2019