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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 11–20 of 128 papers

TitleStatusHype
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINTCode1
QuickBind: A Light-Weight And Interpretable Molecular Docking ModelCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
Understanding active learning of molecular docking and its applicationsCode1
CompassDock: Comprehensive Accurate Assessment Approach for Deep Learning-Based Molecular Docking in Inference and Fine-TuningCode1
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular dockingCode1
Protein language models are performant in structure-free virtual screeningCode1
Equivariant Scalar Fields for Molecular Docking with Fast Fourier TransformsCode1
Enhancing Ligand Pose Sampling for Molecular DockingCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
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