Designing of inhibitors against drug tolerant Mycobacterium tuberculosis (H37Rv)

BMC Chemistry

Table 3 Frequency of 20 representative substructure fragments in the Rep_dataset and NRep_dataset

Fragment number	Fragment/substructure name	Rep_dataset		NRep_dataset
		F_I^#	F_nonI^##	F_I^#	F_nonI^##
SubFP181	Hetero_N_nonbasic	1.15	0.74	1.03	0.96
SubFP275	Heterocyclic	1.03	0.94	1.00	1.00
SubFP85	Carboxylic_ester	1.14	0.76	0.97	1.03
SubFP180	Hetero_N_basic_no_H	1.18	0.68	0.95	1.07
SubFP182	Hetero_O	1.04	0.92	1.10	0.87
SubFP49	Ketone	0.97	1.06	1.13	0.83
SubFP32	Secondary_mixed_amine	1.00	1.01	1.28	0.64
SubFP135	Vinylogous_carbonyl or carboxyl_derivative	1.02	0.97	1.09	0.88
SubFP139	Vinylogous_halide	1.00	1.00	1.16	0.79
SubFP214	Sulfonic_derivative	0.95	1.09	0.68	1.41
SubFP143	Carbonic_acid_derivatives	0.95	1.08	0.80	1.27
SubFP65	NOS_methylen_ester_and_similar	0.41	2.03	1.38	0.51
SubFP23	Amine	0.92	1.14	0.70	1.39
SubFP3	Tertiary_carbon	0.80	1.35	0.90	1.13
SubFP20	Alkylarylthioether	0.69	1.55	0.79	1.27
SubFP103	Alkyl_imide	0.30	2.22	0.43	1.74
SubFP2	Secondary_carbon	0.88	1.21	0.93	1.09
SubFP188	Nitro	1.23	0.60	1.14	0.82
SubFP6	Alkyne	1.08	0.86	1.66	0.14
SubFP76	Enamine	1.13	0.78	1.39	0.49

^#F_I: Frequency of a fragment in inhibitor, ^##F_nonI: Frequency of fragment in non-inhibitor, ^*bold values shows the significance of substructure in the dataset.

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