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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 61–70 of 128 papers

TitleStatusHype
Multi-objective generative AI for designing novel brain-targeting small molecules—0
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking—0
Nature's Brewery to Bedtime: The Role of Hops in GABAA Receptor Modulation and Sleep Promotion—0
Network Pharmacology, Molecular Docking, and MR Analysis: Targets and Mechanisms of Gegen Qinlian Decoction for Helicobacter pylori—0
ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening—0
PLD-Tree: Persistent Laplacian Decision Tree for Protein-Protein Binding Free Energy Prediction—0
WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction—0
Prediction of Cytochrome P450-Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking—0
Prediction of Novel CXCR7 Inhibitors Using QSAR Modeling and Validation via Molecular Docking—0
Prediction of Potential Commercially Available Inhibitors against SARS-CoV-2 by Multi-Task Deep Learning Model—0
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