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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 1–50 of 128 papers

TitleStatusHype
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose PredictionCode5
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
Atomic Convolutional Networks for Predicting Protein-Ligand Binding AffinityCode3
DiffDock: Diffusion Steps, Twists, and Turns for Molecular DockingCode3
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross DockingCode2
DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete LatentsCode2
Fast and Accurate Blind Flexible DockingCode2
PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket ConditioningCode2
FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose GenerationCode2
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
QuickBind: A Light-Weight And Interpretable Molecular Docking ModelCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded LibrariesCode1
Direct Molecular Conformation GenerationCode1
CompassDock: Comprehensive Accurate Assessment Approach for Deep Learning-Based Molecular Docking in Inference and Fine-TuningCode1
Assigning Confidence to Molecular Property PredictionCode1
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular dockingCode1
Equivariant Scalar Fields for Molecular Docking with Fast Fourier TransformsCode1
SHREC 2022: Protein-ligand binding site recognitionCode1
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINTCode1
DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representationsCode1
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular DockingCode1
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
Enhancing Ligand Pose Sampling for Molecular DockingCode1
Protein language models are performant in structure-free virtual screeningCode1
Understanding active learning of molecular docking and its applicationsCode1
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Docking-based generative approaches in the search for new drug candidates—0
A biologically-inspired multi-modal evaluation of molecular generative machine learning—0
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking—0
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching—0
Dithymoquinone as a novel inhibitor for 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) to prevent renal failure—0
Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19—0
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
Generative Active Learning for the Search of Small-molecule Protein Binders—0
Diffusion Models in De Novo Drug Design—0
Computational Analysis using Multi-ligand Simultaneous Docking of Withaferin A and Garcinol Reveals Enhanced BCL-2 and AKT-1 Inhibition—0
Application of Information Spectrum Method on Small Molecules and Target Recognition—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
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets—0
Evaluation of In vitro anti-inflammatory activity and Insilico pharmacokinetics and molecular docking study of Horsfieldia iryaghedhi—0
GeoDirDock: Guiding Docking Along Geodesic Paths—0
AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR—0
Enrichment Score: a better quantitative metric for evaluating the enrichment capacity of molecular docking models—0
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