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Table 1 The number of significant transformations identified using experimental and predicted datasets

From: Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

Endpoint Significant transformations
Experimental-based Prediction-based
EINECS ChemDiv
Aquatic toxicity 119 1552 5301
Ames test 132 442 4397
  1. Clearly, prediction-based analysis provides significantly more transformations.