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Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics
[Image: see text] We demonstrate that physics-based calculations of intrinsic aqueous solubility can rival cheminformatics-based machine learning predictions. A proof-of-concept was developed for a physics-based approach via a sublimation thermodynamic cycle, building upon previous work that relied...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8190954/ https://www.ncbi.nlm.nih.gov/pubmed/33988381 http://dx.doi.org/10.1021/acs.jctc.1c00130 |