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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
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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