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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
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and SolutionsCode1
PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket ConditioningCode2
ReassembleNet: Learnable Keypoints and Diffusion for 2D Fresco Reconstruction—0
Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action—0
Prediction of Novel CXCR7 Inhibitors Using QSAR Modeling and Validation via Molecular Docking—0
Computational Analysis using Multi-ligand Simultaneous Docking of Withaferin A and Garcinol Reveals Enhanced BCL-2 and AKT-1 Inhibition—0
In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches—0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross DockingCode2
Fast and Accurate Blind Flexible DockingCode2
Generative Modeling on Lie Groups via Euclidean Generalized Score Matching—0
Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration—0
Group Ligands Docking to Protein Pockets—0
AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR—0
PLD-Tree: Persistent Laplacian Decision Tree for Protein-Protein Binding Free Energy Prediction—0
In Silico Pharmacokinetic and Molecular Docking Studies of Natural Plants against Essential Protein KRAS for Treatment of Pancreatic Cancer—0
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINTCode1
GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking—0
Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening—0
QuickBind: A Light-Weight And Interpretable Molecular Docking ModelCode1
RapidDock: Unlocking Proteome-scale Molecular Docking—0
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular DockingCode1
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active LearningCode0
WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction—0
To Explore the Potential Inhibitors against Multitarget Proteins of COVID 19 using In Silico Study—0
Allium Vegetables Intake and Digestive System Cancer Risk: A Study Based on Mendelian Randomization, Network Pharmacology and Molecular Docking—0
DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete LatentsCode2
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets—0
Understanding active learning of molecular docking and its applicationsCode1
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores—0
CompassDock: Comprehensive Accurate Assessment Approach for Deep Learning-Based Molecular Docking in Inference and Fine-TuningCode1
Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular dockingCode1
Diffusion Models in De Novo Drug Design—0
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose PredictionCode5
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
Protein language models are performant in structure-free virtual screeningCode1
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
FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose GenerationCode2
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
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