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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 76–100 of 128 papers

TitleStatusHype
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
Allium Vegetables Intake and Digestive System Cancer Risk: A Study Based on Mendelian Randomization, Network Pharmacology and Molecular Docking—0
Application of Information Spectrum Method on Small Molecules and Target Recognition—0
Benzophenone Semicarbazones as Potential alpha-glucosidase and Prolyl Endopeptidase Inhibitor: In-vitro free radical scavenging, enzyme inhibition, mechanistic, and molecular docking studies—0
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies—0
Computational Analysis using Multi-ligand Simultaneous Docking of Withaferin A and Garcinol Reveals Enhanced BCL-2 and AKT-1 Inhibition—0
Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19—0
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning—0
Diffusion Models in De Novo Drug Design—0
Dithymoquinone as a novel inhibitor for 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) to prevent renal failure—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration—0
Docking-based generative approaches in the search for new drug candidates—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study—0
Drug Repurposing For SARS-COV-2 Using Molecular Docking—0
Drug Repurposing Targeting COVID-19 3CL Protease using Molecular Docking and Machine Learning Regression Approach—0
DSDP: A Blind Docking Strategy Accelerated by GPUs—0
Elucidation of molecular targets of bioactive principles of black cumin relevant to its anti-tumour functionality - An Insilico target fishing approach—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Enrichment Score: a better quantitative metric for evaluating the enrichment capacity of molecular docking models—0
Evaluation of In vitro anti-inflammatory activity and Insilico pharmacokinetics and molecular docking study of Horsfieldia iryaghedhi—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 Active Learning for the Search of Small-molecule Protein Binders—0
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