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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 51–100 of 128 papers

TitleStatusHype
In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches—0
In silico Prediction of Mozenavir as potential drug for SARS-CoV-2 infection via Binding Multiple Drug Targets—0
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling—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
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection—0
Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers—0
Molecular dynamics simulations reveal the role of ceramicine B as novel PPAR partial agonist against type 2 diabetes—0
Multibody molecular docking on a quantum annealer—0
Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains—0
Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action—0
Multi-objective generative AI for designing novel brain-targeting small molecules—0
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking—0
Nature's Brewery to Bedtime: The Role of Hops in GABAA Receptor Modulation and Sleep Promotion—0
Network Pharmacology, Molecular Docking, and MR Analysis: Targets and Mechanisms of Gegen Qinlian Decoction for Helicobacter pylori—0
ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening—0
PLD-Tree: Persistent Laplacian Decision Tree for Protein-Protein Binding Free Energy Prediction—0
WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction—0
Prediction of Cytochrome P450-Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking—0
Prediction of Novel CXCR7 Inhibitors Using QSAR Modeling and Validation via Molecular Docking—0
Prediction of Potential Commercially Available Inhibitors against SARS-CoV-2 by Multi-Task Deep Learning Model—0
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models—0
Profiling Of Volatiles In Tissues Of Salacia Reticulata Wight. With Anti-Diabetic Potential Using GC-MS And Molecular Docking—0
Quantum-Inspired Machine Learning for Molecular Docking—0
Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model—0
AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR—0
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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