Bioinformatics | Drug Discovery | Pharmacology Targeting in silico GPCR conformations with ultra-large library screening for hit discovery. January 20, 2023
Bioinformatics | Computational Chemistry | Drug Discovery | Pharmacology COMA: efficient structure-constrained molecular generation using contractive and margin losses. January 19, 2023
Drug Discovery | Pharmacology Supervised chemical graph mining improves drug-induced liver injury prediction. January 19, 2023
Bioinformatics | Chemical Genomics | Drug Discovery | Protein Function Prediction End-to-end sequence-structure-function meta-learning predicts genome-wide chemical-protein interactions for dark proteins. January 18, 2023
Artificial Intelligence | Bioinformatics | Drug Discovery Molecule generation toward target protein (SARS-CoV-2) using reinforcement learning-based graph neural network via knowledge graph. January 11, 2023
Drug Discovery | Structural Bioinformatics | Structural Biology Leveraging scaffold information to predict protein-ligand binding affinity with an empirical graph neural network. January 10, 2023
AI Research | Biomedicine | Drug Discovery | Medical Diagnosis | Prognosis | Surgery | Treatment Literature analysis of artificial intelligence in biomedicine. January 9, 2023
Drug Discovery | Machine Learning | Pharmacology Traditional Machine and Deep Learning for Predicting Toxicity Endpoints. January 8, 2023
Drug Discovery | Pharmacology Transformer-based deep learning method for optimizing ADMET properties of lead compounds. January 4, 2023
Drug Discovery | Pharmacology R2-DDI: relation-aware feature refinement for drug-drug interaction prediction. December 27, 2022
Computational Chemistry | Drug Discovery On the ability of machine learning methods to discover novel scaffolds. December 27, 2022
Artificial Intelligence | Drug Discovery | Pharmacology Using Artificial Intelligence for Drug Discovery: A Bibliometric Study and Future Research Agenda. December 23, 2022