Molecular docking is a critical process in structure-based drug discovery to predict the binding conformations between a protein and a small molecule ligand ...
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Molecular docking is a critical process in structure-based drug discovery to predict the binding conformations between a protein and a small molecule ligand ...
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FlexiDock: Compositional diffusion models for flexible molecular docking. Z Wang, B Srinivasan, Z Shen, G Karypis, H Rangwala. 2023. Conditional Invariances ...
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We demonstrate the effectiveness of our model on a large test set of protein-ligand complexes and show that it outperforms existing state-of-the-art models. 2.
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Abstract:Large text-guided diffusion models, such as DALLE-2, are able to generate stunning photorealistic images given natural language ...
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Dec 15, 2023 · SurfDock employs a generative diffusion model on a non-Euclidean manifold, enabling precise optimization of molecular translations, rotations, ...
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Molecular docking aims to predict the 3D pose of the ligand in the protein binding site. Docking is commonly used in structure-based virtual screening, wherein ...
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Duration: 56:43
Posted: Dec 14, 2022
Posted: Dec 14, 2022
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