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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 26–50 of 128 papers

TitleStatusHype
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
Assigning Confidence to Molecular Property PredictionCode1
DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representationsCode1
ReassembleNet: Learnable Keypoints and Diffusion for 2D Fresco Reconstruction—0
Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action—0
Prediction of Novel CXCR7 Inhibitors Using QSAR Modeling and Validation via Molecular Docking—0
Computational Analysis using Multi-ligand Simultaneous Docking of Withaferin A and Garcinol Reveals Enhanced BCL-2 and AKT-1 Inhibition—0
In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
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
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
RapidDock: Unlocking Proteome-scale Molecular Docking—0
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active LearningCode0
WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction—0
To Explore the Potential Inhibitors against Multitarget Proteins of COVID 19 using In Silico Study—0
Allium Vegetables Intake and Digestive System Cancer Risk: A Study Based on Mendelian Randomization, Network Pharmacology and Molecular Docking—0
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets—0
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores—0
Diffusion Models in De Novo Drug Design—0
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