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Table 1 Description of the main methods of model class
| Method of the model class | Task description | External software typically called by the class |
|---|---|---|
| normalize | Structural standardization | Standardizer [17] |
| Change ionization status (to a given pH) | RDKit [15] | |
| 2D to 3D transform | *Moka [20,21] | |
| Check if the compound was present in the training series | *CORINA [22,23] | |
| extract | Compute molecular descriptors | PaDel [16] |
| Extract biological properties from the input structures | *Pentacle [24,25] | |
| *ADRIANA Code [26] | ||
| build | Build a predictive model | R [18] |
| Validate the model evaluating it goodness-of-fit and predictive quality (by cross-validation) | ||
| predict | Produce a predicted value for the biological property of interest | R [18] |
| Asses the reliability of the prediction |
