Table 2.

Representative examples of computational tools for predicting factors associated with mammalian metabolism (programs may have additional capabilities).

factor predicted	software	summary of method	website or key citation
(i) site of metabolism	Metaprint2D	predicts sites of Phase I metabolism in dog, human and rat through data-mining and statistical analysis of published metabolic transformations	http://www-metaprint2d.ch.cam.ac.uk/metaprint2d
(ii) potential metabolites	Meteor Nexus	uses expert knowledge rules for metabolism to predict metabolites which are presented in metabolic trees	http://www.lhasalimited.org/products/meteor-nexus.htm
(iii) CYP binding affinity/inhibition	isoCYP	predicts the predominant human cytochrome P450 isoform by which a compound is metabolized	http://www.molecular-networks.com/products/isocyp
(iv) CYP induction	VirtualToxLab	predicts binding affinities to Aryl hydrocarbon receptor (and other targets) using flexible docking and quantitative structure–activity relationships	http://www.biograf.ch/index.php?id=projects&subid=virtualtoxlab