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PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking
Molecular docking aims to predict the 3D pose of a small molecule in a protein binding site. Traditional docking methods predict ligand poses by minimizing a physics-inspired scoring function. Recently, a diffusion model has been proposed that iteratively refines a ligand pose. We combine these two...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Cornell University
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10402188/ https://www.ncbi.nlm.nih.gov/pubmed/37547658 |