T‑ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein–Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment
Kyro G, Smaldone A, Shee Y, Xu C, Batista V. T‑ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein–Ligand Binding Affinity Prediction with Uncertainty-Aware Self-Learning for Protein-Specific Alignment. Journal Of Chemical Information And Modeling 2025, 65: 2395-2415. PMID: 39965912, DOI: 10.1021/acs.jcim.4c02332.Peer-Reviewed Original ResearchConceptsProtein-Ligand Binding Affinity PredictionBinding affinity predictionState-of-the-art performanceTransformer-based deep neural networksMultimodal feature representationAffinity predictionBinding affinity of small moleculesState-of-the-artDeep neural networksDeep learning modelsAffinity of small moleculesSelf-learning methodSARS-CoV-2 main proteasePredicted binding affinitiesFeature representationBinding affinityOn-target potencyNeural networkDrug discovery applicationsTransformation frameworkLearning modelsScoring functionCrystal structureSelf-learningMain protease
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