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Molecular Docking

Predicting the binding structure of a small molecule ligand to a protein, which is critical to drug design.

Description from: DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Papers

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Showing 1–10 of 128 papers

TitleStatusHype
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose PredictionCode5
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
DiffDock: Diffusion Steps, Twists, and Turns for Molecular DockingCode3
Atomic Convolutional Networks for Predicting Protein-Ligand Binding AffinityCode3
PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket ConditioningCode2
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross DockingCode2
Fast and Accurate Blind Flexible DockingCode2
DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete LatentsCode2
FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose GenerationCode2
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
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