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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 101–128 of 128 papers

TitleStatusHype
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
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection—0
Searching inhibitors for three important proteins of COVID-19 through molecular docking studies—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
DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representationsCode1
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
Atomic Convolutional Networks for Predicting Protein-Ligand Binding AffinityCode3
Highly flexible protein-peptide docking using CABS-dock—0
Towards protein-protein docking with significant structural changes using CABS-dock—0
The Computation of Cyclic Peptide with Prolin-Prolin Bond as Fusion Inhibitor of DENV Envelope Protein through Molecular Docking and Molecular Dynamics Simulation—0
Elucidation of molecular targets of bioactive principles of black cumin relevant to its anti-tumour functionality - An Insilico target fishing approach—0
High Throughput Virtual Screening with Data Level Parallelism in Multi-core Processors—0
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