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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
RapidDock: Unlocking Proteome-scale Molecular Docking—0
ReassembleNet: Learnable Keypoints and Diffusion for 2D Fresco Reconstruction—0
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Research and development of MolAICal for drug design via deep learning and classical programming—0
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores—0
Searching inhibitors for three important proteins of COVID-19 through molecular docking studies—0
Shape Complementarity Optimization of Antibody-Antigen Interfaces: the Application to SARS-CoV-2 Spike Protein—0
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling—0
Structured Q-learning For Antibody Design—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
The tetrazole analogue of the auxin indole-3-acetic acid binds preferentially to TIR1 and not AFB5—0
To Explore the Potential Inhibitors against Multitarget Proteins of COVID 19 using In Silico Study—0
Towards protein-protein docking with significant structural changes using CABS-dock—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
A biologically-inspired multi-modal evaluation of molecular generative machine learning—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
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