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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
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching—0
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration—0
Group Ligands Docking to Protein Pockets—0
AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR—0
PLD-Tree: Persistent Laplacian Decision Tree for Protein-Protein Binding Free Energy Prediction—0
In Silico Pharmacokinetic and Molecular Docking Studies of Natural Plants against Essential Protein KRAS for Treatment of Pancreatic Cancer—0
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINTCode1
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
QuickBind: A Light-Weight And Interpretable Molecular Docking ModelCode1
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