Table 5. Comparison of a toxic compound that was classified with 100% accuracy by the tripartite models with its 5 nearest non-toxic neighbours in chemical space that were similarly perfectly predicted. These compounds give an example of a toxicity which is best predicted using non-chemical descriptors. The implicated protein targets are those whose predicted interaction likelihood exhibit the largest numerical increase in value going from the nontoxic to the toxic compound. This indicates an increased likelihood of interaction with the toxic compound in comparison to the nontoxic, giving clues towards the toxic mode of action. Protein targets which appear three or more times are italicised.

	Structure and name	Implicated protein targets
Toxic compound		n/a
Non-toxic neighbors		1. Protein kinase C zeta type
		2. Vesicular acetylcholine transporter
		3. Macrophage metalloelastase
		4. Bombesin receptor subtype 3
		5. Heat shock protein HSP 90 beta
		1. Vesicular acetylcholine transporter
		2. Somatostatin receptor type 4
		3. Protein kinase C zeta type
		4. Chymase
		5. Macrophage metalloelastase
		1. Vesicular acetylcholine transporter
		2. Histamine H2receptor
		3. Multidrug resistance protein 1
		4. Macrophage metalloelastase
		5. Sodium and chloride dependent glycine transporter 1
		1. Histamine H2receptor
		2. Bombesin receptor subtype 3
		3. Heat shock protein HSP 90 beta
		4. Caspase 8
		5. KiSS 1 receptor
		1. Histamine H2receptor
		2. Vesicular acetylcholine transporter
		3. Macrophage metalloelastase
		4. Sodium and chloride dependent glycine transporter 1
		5. Chymase