Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms

Rapid solvent selection is of great significance in chemistry. However, solubility prediction remains a crucial challenge. This study aimed to develop machine learning models that can accurately predict compound solubility in organic solvents. A dataset containing 5081 experimental temperature and s...

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Detalles Bibliográficos
Autores principales: Ye, Zhuyifan, Ouyang, Defang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8665485/
https://www.ncbi.nlm.nih.gov/pubmed/34895323
http://dx.doi.org/10.1186/s13321-021-00575-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8665485/
https://www.ncbi.nlm.nih.gov/pubmed/34895323
http://dx.doi.org/10.1186/s13321-021-00575-3

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