Performance metrics for ProSmith and previously published methods for DTA prediction on the random split of the Davis dataset. by Alexander Kroll (9304225)

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ProSmith outperforms the ESP model in the prediction of enzyme-substrate pairs especially for molecules with limited representation in the test data. by Alexander Kroll (9304225)

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Performance metrics for all three trained gradient boosting models with different input vectors and for their combined weighted mean prediction. by Alexander Kroll (9304225)

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Performance metrics for ProSmith and previously published methods for DTA prediction for different splitting scenarios. by Alexander Kroll (9304225)

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For accurate DTA predictions, ProSmith requires training on identical drugs but not on similar proteins. by Alexander Kroll (9304225)

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Replacing the final prediction layer of end-to-end trained Transformer Networks with gradient boosting models improves performance. by Alexander Kroll (9304225)

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Coefficient of determination <i>R</i>² of ProSmith for different splitting scenarios of the Davis dataset. by Alexander Kroll (9304225)

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We divided the ESP test set into subsets according to the number of positive data points with the same small molecule in the training set. by Alexander Kroll (9304225)

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Performance metrics for ProSmith and ESP for the prediction of enzyme-substrate pairs. by Alexander Kroll (9304225)

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We divided the ESP test set into subsets according to the maximal sequence identity of an enzyme compared to all training enzymes. by Alexander Kroll (9304225)

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Drug-target affinity predictions improve with increasing drug similarity score compared to the training drugs. by Alexander Kroll (9304225)

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Performance metrics of ProSmith and previously published methods for the prediction of Michaelis constants <i>K</i>_M. by Alexander Kroll (9304225)

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ProSmith outperforms previous models in the prediction of Michaelis constants <i>K</i>_M especially for enzymes not highly similar to proteins in the training set. by Alexander Kroll (9304225)

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ProSmith model overview. by Alexander Kroll (9304225)

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Hyperparameters of the ProSmith Transformer Network. by Alexander Kroll (9304225)

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Enzyme-substrate pair predictions improve with increasing substrate similarity compared to training substrates. by Alexander Kroll (9304225)

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Hyperparameters of the ProSmith gradient boosting models. by Alexander Kroll (9304225)

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Example model using BNGL. by Adam Husar (18437351)

Overview of MCell4 architecture. by Adam Husar (18437351)

Example of loading and running BNGL model in MCell4. by Adam Husar (18437351)