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

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]
build	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]
predict	Asses the reliability of the prediction

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

ISSN: 1758-2946