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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 101–125 of 128 papers

TitleStatusHype
Information-Driven Modeling of Biomolecular Complexes—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
ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening—0
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies—0
Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19—0
Research and development of MolAICal for drug design via deep learning and classical programming—0
In silico identification of potential natural product inhibitors of human proteases key to SARS-CoV-2 infection—0
In Silico Investigation of Phytoconstituents from Indian Medicinal Herb 'Tinospora cordifolia (Giloy)' against SARS-CoV-2 (COVID-19) by Molecular Dynamics Approach—0
Virtual Screening of Plant Metabolites against Main protease, RNA-dependent RNA polymerase and Spike protein of SARS-CoV-2: Therapeutics option of COVID-19—0
In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19—0
Hispidin and Lepidine E: two Natural Compounds and Folic acid as Potential Inhibitors of 2019-novel coronavirus Main Protease (2019-nCoVMpro), molecular docking and SAR study—0
Searching inhibitors for three important proteins of COVID-19 through molecular docking studies—0
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection—0
Application of Information Spectrum Method on Small Molecules and Target Recognition—0
Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19—0
Prediction of Potential Commercially Available Inhibitors against SARS-CoV-2 by Multi-Task Deep Learning Model—0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning—0
Prediction of Cytochrome P450-Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking—0
The tetrazole analogue of the auxin indole-3-acetic acid binds preferentially to TIR1 and not AFB5—0
Molecular dynamics simulations reveal the role of ceramicine B as novel PPAR partial agonist against type 2 diabetes—0
Using the Fast Fourier Transform in Binding Free Energy CalculationsCode0
Dithymoquinone as a novel inhibitor for 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) to prevent renal failure—0
Highly flexible protein-peptide docking using CABS-dock—0
Towards protein-protein docking with significant structural changes using CABS-dock—0
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