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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.