protein-ligand complexes

4 papers

• AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
• DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction
• Enhancing Bioactivity Prediction via Spatial Emptiness Representation of Protein-ligand Complex and Union of Multiple Pockets
• ForceFM: Enhancing Protein-Ligand Predictions through Force-Guided Flow Matching