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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
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough ReproductionCode0
Equivariant Scalar Fields for Molecular Docking with Fast Fourier TransformsCode1
Enhancing Ligand Pose Sampling for Molecular DockingCode1
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking—0
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
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
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular DockingCode1
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
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded LibrariesCode1
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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