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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
Evaluation of In vitro anti-inflammatory activity and Insilico pharmacokinetics and molecular docking study of Horsfieldia iryaghedhi—0
Generative Active Learning for the Search of Small-molecule Protein Binders—0
Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-kB receptors based on machine learning and molecular dockingCode0
Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers—0
Multi-objective generative AI for designing novel brain-targeting small molecules—0
GeoDirDock: Guiding Docking Along Geodesic Paths—0
In silico bioactivity prediction of proteins interacting with graphene-based nanomaterials guides rational design of biosensor—0
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling—0
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge—0
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling—0
Nature's Brewery to Bedtime: The Role of Hops in GABAA Receptor Modulation and Sleep Promotion—0
Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains—0
Quantum-Inspired Machine Learning for Molecular Docking—0
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough ReproductionCode0
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking—0
Docking-based generative approaches in the search for new drug candidates—0
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Benzophenone Semicarbazones as Potential alpha-glucosidase and Prolyl Endopeptidase Inhibitor: In-vitro free radical scavenging, enzyme inhibition, mechanistic, and molecular docking studies—0
Network Pharmacology, Molecular Docking, and MR Analysis: Targets and Mechanisms of Gegen Qinlian Decoction for Helicobacter pylori—0
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-ThreatsCode0
Profiling Of Volatiles In Tissues Of Salacia Reticulata Wight. With Anti-Diabetic Potential Using GC-MS And Molecular Docking—0
Drug Repurposing Targeting COVID-19 3CL Protease using Molecular Docking and Machine Learning Regression Approach—0
In silico Identification of tipifarnib-like compounds by structure-based pharmacophore, virtual screening and molecular docking against K-Ras post-translation in colorectal cancer—0
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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