"Generation of conformational ensembles of small molecules via surrogate ..."

Juan Viguera Diez et al. (2024)

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DOI: 10.1088/2632-2153/AD3B64

access: open

type: Journal Article

metadata version: 2024-05-17

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Juan Viguera Diez, Sara Romeo Atance, Ola Engkvist, Simon Olsson:
Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics. Mach. Learn. Sci. Technol. 5(2): 25010 (2024)

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