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
| |