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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 51–75 of 128 papers

TitleStatusHype
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough ReproductionCode0
Equivariant Scalar Fields for Molecular Docking with Fast Fourier TransformsCode1
Enhancing Ligand Pose Sampling for Molecular DockingCode1
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking—0
DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand DockingCode1
Docking-based generative approaches in the search for new drug candidates—0
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models—0
Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods—0
Benzophenone Semicarbazones as Potential alpha-glucosidase and Prolyl Endopeptidase Inhibitor: In-vitro free radical scavenging, enzyme inhibition, mechanistic, and molecular docking studies—0
Network Pharmacology, Molecular Docking, and MR Analysis: Targets and Mechanisms of Gegen Qinlian Decoction for Helicobacter pylori—0
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular DockingCode1
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-ThreatsCode0
Profiling Of Volatiles In Tissues Of Salacia Reticulata Wight. With Anti-Diabetic Potential Using GC-MS And Molecular Docking—0
Drug Repurposing Targeting COVID-19 3CL Protease using Molecular Docking and Machine Learning Regression Approach—0
In silico Identification of tipifarnib-like compounds by structure-based pharmacophore, virtual screening and molecular docking against K-Ras post-translation in colorectal cancer—0
Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learningCode0
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
DSDP: A Blind Docking Strategy Accelerated by GPUs—0
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?—0
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?—0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
Domain-Agnostic Molecular Generation with Chemical FeedbackCode1
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded LibrariesCode1
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