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Table 2 Summary of modeling methods used

From: SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

Method Software Descriptors Applicability domain Endpoints
LD50 point estimate vT nT EPA GHS
BRF/rRF KNIME Dragon “Error” model Confidence Similarity
aiQSAR R Dragon ADM
istKNN istKNN Fingerprints + structural keys Similarity/activity-based thresholds     
SARpy SARpy SAs Presence/absence of SAs     
HPT-RF R (Caret) Dragon Mirror matrix Isolation forest   
GLM R (H2O) Dragon NA      
  1. For each method, the software, the descriptors used, the applicability domain definition and the modeled endpoints are specified. The methods listed are balanced random forest (BRF)/regression random forest (rRF); ab initio QSAR (aiQSAR); istKNN; hyper-parameter tuning random forest (HPT-RF); generalized linear model (GLM)