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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
Innovative Drug-like Molecule Generation from Flow-based Generative Model—0
Identification and Molecular Dynamic Simulation of Flavonoids from Mediterranean species of Oregano against the Zika NS2B-NS3 Protease—0
Multibody molecular docking on a quantum annealer—0
Enrichment Score: a better quantitative metric for evaluating the enrichment capacity of molecular docking models—0
DiffDock: Diffusion Steps, Twists, and Turns for Molecular DockingCode3
Structured Q-learning For Antibody Design—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
Hybrid Approach to Identify Druglikeness Leading Compounds against COVID-19 3CL Protease—0
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
SHREC 2022: Protein-ligand binding site recognitionCode1
Drug Repurposing For SARS-COV-2 Using Molecular Docking—0
Direct Molecular Conformation GenerationCode1
Insights from a computational analysis of the SARS-CoV-2 Omicron variant: Host-pathogen interaction, pathogenicity and possible therapeutics—0
Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study—0
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
Shape Complementarity Optimization of Antibody-Antigen Interfaces: the Application to SARS-CoV-2 Spike Protein—0
In silico Prediction of Mozenavir as potential drug for SARS-CoV-2 infection via Binding Multiple Drug Targets—0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
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
Assigning Confidence to Molecular Property PredictionCode1
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