Machine learning meets pKa [version 1; peer review: 2 approved]
We present a small molecule pKa prediction tool entirely written in Python. It predicts the macroscopic pKa 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-validation (mea...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
F1000 Research Ltd
2020-02-01
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| Series: | F1000Research |
| Online Access: | https://f1000research.com/articles/9-113/v1 |