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Table 1 Description of the main methods of model class

From: eTOXlab, an open source modeling framework for implementing predictive models in production environments

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  
  1. Software marked with an asterisk is not open source and would require a software license.