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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 26–50 of 128 papers

TitleStatusHype
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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