molecular docking

Composing Unbalanced Flows for Flexible Docking and Relaxation ICLR 2025 dyAb: Flow Matching for Flexible Antibody Design with AlphaFold-driven Pre-binding Antigen AAAI 2025 Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning IJCAI 2025 Fast and Accurate Blind Flexible Docking ICLR 2025 Group Ligands Docking to Protein Pockets ICLR 2025 KinDEL: DNA-Encoded Library Dataset for Kinase Inhibitors ICML 2025 Redefining the task of Bioactivity Prediction ICLR 2025 Deep Confident Steps to New Pockets: Strategies for Docking Generalization ICLR 2024 DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking NeurIPS 2024 Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms ICLR 2024 DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking ICLR 2023 E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking ICLR 2023 FABind: Fast and Accurate Protein-Ligand Binding NeurIPS 2023 Antibody-Antigen Docking and Design via Hierarchical Structure Refinement ICML 2022 EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction ICML 2022 Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation NeurIPS 2021