Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)

BMC Chemistry

Table 7 Results of different binary fingerprints for Rep_dataset on selected 15 descriptors calculated from PaDEL software

Fingerprint	MCC-based descriptors					Frequency based descriptors					Hybrid (MCC + Frequency)
	Sen.^a	Spec.^b	Acc.^#	MCC^!	AUC^!!	Sen.^a	Spec.^b	Acc.^#	MCC^!	AUC^!!	Sen.^a	Spec.^b	Acc.^#	MCC^!	AUC^!!
PubChem	59.85	56.92	58.78	0.16	0.61	60.00	41.15	53.11	0.01	0.51	58.60	57.44	58.17	0.15	0.61
MACCS	53.95	58.85	55.74	0.12	0.58	54.39	53.72	54.15	0.08	0.54	64.35	61.15	63.19	0.25	0.66
EState	67.31	59.74	64.54	0.26	0.66	64.13	58.59	62.11	0.22	0.64	66.86	58.85	63.93	0.25	0.65
SubFP	64.43	64.10	64.31	0.28	0.65	59.70	44.62	54.19	0.04	0.53	66.20	63.33	65.15	0.29	0.66
Hybrid-4	72.55	62.82	68.99	0.35	0.73	66.13	59.10	63.56	0.25	0.67	N.A	N.A	N.A	N.A	N.A

^aSen.: Sensitivity, ^bSpec.:Specificity, ^#Acc.:Accuracy, ^!MCC: Matthews correlation coefficient, ^!!AUC: Area Under Curve.

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