Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)

BMC Chemistry

Table 5 Results of different binary fingerprints for NRep_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	59.37	58.45	58.97	0.18	0.67	60.03	41.01	51.76	0.01	0.51	59.62	58.45	59.11	0.18	0.62
MACCS	59.95	50.91	56.02	0.11	0.56	56.80	52.85	55.08	0.10	0.57	61.86	53.39	58.17	0.15	0.59
EState	56.97	55.76	56.44	0.13	0.59	55.80	54.47	55.22	0.10	0.58	59.54	53.07	56.72	0.13	0.59
SubFP	51.99	59.96	55.46	0.12	0.59	59.54	41.55	51.71	0.01	0.51	52.99	57.37	54.89	0.10	0.57
Hybrid-4	59.45	62.65	60.84	0.22	0.65	61.28	57.05	59.44	0.18	0.60	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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