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

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

Endpoint	Significant transformations
	Experimental-based	Prediction-based
	Experimental-based	EINECS	ChemDiv
Aquatic toxicity	119	1552	5301
Ames test	132	442	4397

ISSN: 1758-2946