Drug Discovery | Pharmacology MSGNN-DTA: Multi-Scale Topological Feature Fusion Based on Graph Neural Networks for Drug-Target Binding Affinity Prediction. May 13, 2023
Bioinformatics | Drug Discovery Protein model quality assessment using rotation-equivariant transformations on point clouds. May 9, 2023
Bioinformatics | Computational Biology | Drug Discovery ViTScore: a novel three-dimensional Vision Transformer method for accurate prediction of protein-ligand docking poses. May 9, 2023
Biochemistry | Drug Discovery | Pharmacology Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors. May 5, 2023
Artificial Intelligence | Drug Discovery | Pharmacology Artificial Intelligence in Drug Metabolism and Excretion Prediction: Recent Advances, Challenges, and Future Perspectives. April 28, 2023
Computational Biology | Drug Discovery | Pharmacology | Virology Discovery of Potential Inhibitors of SARS-CoV-2 Main Protease by a Transfer Learning Method. April 28, 2023
Cheminformatics | Drug Discovery | Material Science Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration. April 26, 2023
Computational Biology | Drug Discovery | Pharmaceuticals Computational approaches streamlining drug discovery. April 26, 2023
Drug Discovery | Pharmacology Drug-target interaction prediction based on spatial consistency constraint and graph convolutional autoencoder. April 18, 2023
Computational Chemistry | Drug Discovery | Pharmaceutical Chemistry MolSearch: Search-based Multi-objective Molecular Generation and Property Optimization. April 14, 2023
Bioinformatics | Drug Discovery | Pharmaceutical research A Review on Deep Learning-Driven Drug Discovery: Strategies, Tools and Applications. April 14, 2023
Artificial Intelligence | Drug Discovery | Pharmacology A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation. April 13, 2023