TABLE 3.

Toxicity of predicted structures using Discovery Studio v2.5 and cytotoxicity assay

Compound	TOPKAT result for:					Nontoxic concn of inhibitor (μM)
	Ames prediction	Ames applicability	Ames probability	Ames enrichment	Ames score
ASN13153257	Nonmutagen	All properties and OPSa components within expected ranges	0.506558	0.907207	−7.38012	80
AOP22837786	Nonmutagen	OPS PC72 out of range (value, −4.3804; training min, −4.3429; max, 5.3512; SD, 1.009; explained variance, 0.0038)	0.648518	1.16145	−3.63435	240
ZINC02126235	Nonmutagen	All properties and OPS components within expected ranges	0.181972	0.325897	−14.6001	160
ASN14391226	Nonmutagen	All properties and OPS components within expected ranges	0.576183	1.0319	−5.69739	240
ASN08253385	Nonmutagen	OPS PC88 out of range (value, 4.4151; training min, −4.1593; max, 4.1743; SD, 0.9186; explained variance, 0.0031)	0.0267737	0.0479496	−21.8817	320
ASN16457210	Nonmutagen	All properties and OPS components within expected ranges	0.421099	0.754156	−9.24423	320

^aOPS, optimal predictive space; min, minimum; max, maximum.