Classification of drug molecules considering their IC50 values using mixed-integer linear programming based hyper-boxes method

Table 4 Final average classification accuracies and corresponding standard deviations of classification with 10-fold cross validation with various number of descriptors.

		Average Accuracy	Std. Dev			Average Accuracy	Std. Dev
ACHE	4 Attributes	80.83	4.36	DHFR_RL	4 Attributes	82.15	2.76
	6 Attributes	83.36	3.67		6 Attributes	91.67	1.86
	7 Attributes	100	0		7 Attributes	96.99	2.14
	8 Attributes	96.36	1.89		8 Attributes	96.64	0.72
	10 Attributes	91.89	2.22		10 Attributes	97.74	0.82
	12 Attributes	86.63	3.28		12 Attributes	97.37	1.33
	15 Attributes	89.18	1.18		15 Attributes	94.73	1.94
	20 Attributes	83.65	3.26		20 Attributes	95.25	3.28
BZR	4 Attributes	86.83	1.36	DHFR_PC	4 Attributes	81.27	4.72
	6 Attributes	88.36	2.57		6 Attributes	94.48	3.97
	7 Attributes	96.36	2.06		7 Attributes	97.62	2.22
	8 Attributes	93.65	3.83		8 Attributes	96.15	0.82
	10 Attributes	94.55	2.37		10 Attributes	98.41	1.18
	12 Attributes	95.63	1.06		12 Attributes	92.18	2.83
	15 Attributes	92.73	1.46		15 Attributes	93.65	0.98
	20 Attributes	86.25	2.12		20 Attributes	94.25	4.02
COX-2	4 Attributes	91.86	3.86	DHFR_TG	4 Attributes	84.94	1.47
	6 Attributes	94.36	1.42		6 Attributes	94.03	3.49
	7 Attributes	98.13	1.73		7 Attributes	97.74	1.62
	8 Attributes	97.65	1.23		8 Attributes	96.05	0.72
	10 Attributes	97.2	2.29		10 Attributes	96.24	2.47
	12 Attributes	96.63	2.16		12 Attributes	95.42	1.79
	15 Attributes	90.65	3.06		15 Attributes	97.74	2.78
	20 Attributes	88.06	1.41		20 Attributes	93.5	2.67

ISSN: 1471-2105