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Machine learning meets pK (a)
We present a small molecule pK (a) prediction tool entirely written in Python. It predicts the macroscopic pK (a) value and is trained on a literature compilation of monoprotic compounds. Different machine learning models were tested and random forest performed best given a five-fold cross-validatio...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
F1000 Research Limited
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7096188/ https://www.ncbi.nlm.nih.gov/pubmed/32226607 http://dx.doi.org/10.12688/f1000research.22090.2 |