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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
Enhancing Ligand Pose Sampling for Molecular DockingCode1
Protein language models are performant in structure-free virtual screeningCode1
Understanding active learning of molecular docking and its applicationsCode1
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Docking-based generative approaches in the search for new drug candidates—0
A biologically-inspired multi-modal evaluation of molecular generative machine learning—0
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking—0
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching—0
Dithymoquinone as a novel inhibitor for 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) to prevent renal failure—0
Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19—0
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
Generative Active Learning for the Search of Small-molecule Protein Binders—0
Diffusion Models in De Novo Drug Design—0
Computational Analysis using Multi-ligand Simultaneous Docking of Withaferin A and Garcinol Reveals Enhanced BCL-2 and AKT-1 Inhibition—0
Application of Information Spectrum Method on Small Molecules and Target Recognition—0
Evaluation of Peppermint Leaf Flavonoids as SARS-CoV-2 Spike Receptor-Binding Domain Attachment Inhibitors to the Human ACE2 Receptor: A Molecular Docking Study—0
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets—0
Evaluation of In vitro anti-inflammatory activity and Insilico pharmacokinetics and molecular docking study of Horsfieldia iryaghedhi—0
GeoDirDock: Guiding Docking Along Geodesic Paths—0
AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR—0
Enrichment Score: a better quantitative metric for evaluating the enrichment capacity of molecular docking models—0
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