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The best models were obtained for grip strength as compared to dexterity and manipulability.
For example, in previous works [11, 26], the best models were obtained by combining descriptors that cover different subregions of the chemical domain.
Even when the best models were obtained with GADA, we think that the main advantage was not in LOO values but in the reduced gene space compared to GANN.
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In general, we find that the best models are obtained when the protein is judiciously charged (e.g. Asp32−, Arg235+) and the potentially charged ligands are treated as neutral.
The optimal parameters (i.e. the best model) were obtained by parameter tuning on the held-out fold.
The best model was obtained at pH 5.0.
The best model is obtained using the SVM algorithm followed by the Random Forest model.
The best model was obtained by overlay of the thiazole moieties.
The best model was obtained with support vector machine approach and has Matthews Correlation Coefficient of 0.82 for the external test set, which was further employed for the virtual screening of Maybridge small compound database.
The best model was obtained with a regression procedure allowing automatic generation of a training subset from the whole set of trials and filtering out outliers, thus highlighting the importance of regression strategies.
According to the confusion matrices (data not shown), it seems that the classifiers essentially fail to properly predict class 3, often mistaken for a class 1 or class 2. The best model was obtained for the ECFP descriptor set, in the polynomial support vector machine setting.
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com