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 | ||
Check if the compound was present in the training series | ||
extract | Compute molecular descriptors | PaDel [16] |
Extract biological properties from the input structures | ||
*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 |