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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 111–120 of 128 papers

TitleStatusHype
Virtual Screening of Plant Metabolites against Main protease, RNA-dependent RNA polymerase and Spike protein of SARS-CoV-2: Therapeutics option of COVID-19—0
A biologically-inspired multi-modal evaluation of molecular generative machine learning—0
RapidDock: Unlocking Proteome-scale Molecular Docking—0
ReassembleNet: Learnable Keypoints and Diffusion for 2D Fresco Reconstruction—0
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Research and development of MolAICal for drug design via deep learning and classical programming—0
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
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