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Enhancing Carbon Acid pK(a) Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values

The prediction of the aqueous pK(a) of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homogeneous conditions to allow for a good global mode...

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Detalles Bibliográficos
Autores principales:	Plante, Jeffrey, Caine, Beth A., Popelier, Paul L. A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7922142/ https://www.ncbi.nlm.nih.gov/pubmed/33671348 http://dx.doi.org/10.3390/molecules26041048

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