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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
Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learningCode0
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
DSDP: A Blind Docking Strategy Accelerated by GPUs—0
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?—0
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
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
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
Drug Repurposing For SARS-COV-2 Using Molecular Docking—0
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
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
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