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Machine learning meets pK a.

ABSTRACT: 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-validation (mean absolute error=0.682, root mean squared error=1.032, correlation coefficient r 2 =0.82). We test our model on two external validation sets, where our model performs comparable to Marvin and is better than a recently published open source model. Our Python tool and all data is freely available at https://github.com/czodrowskilab/Machine-learning-meets-pKa.

SUBMITTER: Baltruschat M

PROVIDER: S-EPMC7096188 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Machine learning meets pK a.

Baltruschat Marcel M Czodrowski Paul P

F1000Research 20200213

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-validation (mean absolute error=0.682, root mean squared error=1.032, correlation coefficient r 2 =0.82). We test our model on two external validation sets, where our model perform ...[more]

PMID: 32226607

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