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...

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Detalles Bibliográficos
Autores principales: Brocidiacono, Michael, Popov, Konstantin I., Koes, David Ryan, Tropsha, Alexander
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cornell University 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10402188/
https://www.ncbi.nlm.nih.gov/pubmed/37547658

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10402188/
https://www.ncbi.nlm.nih.gov/pubmed/37547658

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