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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
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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