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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
Atomic Convolutional Networks for Predicting Protein-Ligand Binding AffinityCode3
DiffDock: Diffusion Steps, Twists, and Turns for Molecular DockingCode3
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
Fast and Accurate Blind Flexible DockingCode2
FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose GenerationCode2
DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete LatentsCode2
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross DockingCode2
PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket ConditioningCode2
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
Direct Molecular Conformation GenerationCode1
Assigning Confidence to Molecular Property PredictionCode1
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular dockingCode1
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
Understanding active learning of molecular docking and its applicationsCode1
DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representationsCode1
Protein language models are performant in structure-free virtual screeningCode1
CompassDock: Comprehensive Accurate Assessment Approach for Deep Learning-Based Molecular Docking in Inference and Fine-TuningCode1
SHREC 2022: Protein-ligand binding site recognitionCode1
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded LibrariesCode1
QuickBind: A Light-Weight And Interpretable Molecular Docking ModelCode1
Equivariant Scalar Fields for Molecular Docking with Fast Fourier TransformsCode1
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular DockingCode1
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINTCode1
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
Enhancing Ligand Pose Sampling for Molecular DockingCode1
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
Using the Fast Fourier Transform in Binding Free Energy CalculationsCode0
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough ReproductionCode0
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-ThreatsCode0
Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-kB receptors based on machine learning and molecular dockingCode0
Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learningCode0
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active LearningCode0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—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
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
GeoDirDock: Guiding Docking Along Geodesic Paths—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
A Ligand-and-structure Dual-driven Deep Learning Method for the Discovery of Highly Potent GnRH1R Antagonist to treat Uterine Diseases—0
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