ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

Table 9 Nine PubchemFP fragment alerts and representative structures

No.	Fingerprint	Fragment	Description	Bit substructure	R ²_adj change	Cramer’s V
Positive fragment alerts
1	PubchemFP400		Detailed atom neighborhoods	N(~ H)(:C)(:C)	0.00086	0.15810
2	PubchemFP359		Simple atom nearest neighbors	C(~ C)(:N)(:N)	0.00162	0.15641
4	PubchemFP770		Complex SMARTS patterns	Nc1c(N)cccc1	0.00167	0.14722
5	PubchemFP833		Complex SMARTS patterns	NC1C(N)CCCC1	0.00100	0.14504
6	PubchemFP527		Simple SMARTS patterns	C:C:N-[#1]	0.00036	0.13989
Negative fragment alerts
1	PubchemFP15	Counts of N ≥ 2	Hierarchic element counts	≥2 N	0.00174	0.16108
2	PubchemFP442		Detailed atom neighborhoods	C(–C)(=N)	0.00024	0.15474
3	PubchemFP418		Simple SMARTS patterns	C=N	0.00094	0.13903
	PubchemFP14	Counts of N ≥ 1	Hierarchic element counts	≥1 N	0.00002	0.13650

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