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. 2020 Mar 5;12:16. doi: 10.1186/s13321-020-00421-y

Table 7.

The identified fragments by the information gain (IG) method couple with frequency analysis for BCRP non-inhibitors

Fragment Name Count1a Count2b F1c F2d IG
graphic file with name 13321_2020_421_Strm_HTML.gif 1H-pyrazole 1 67 0.0375 1.6213 0.0153
graphic file with name 13321_2020_421_Strn_HTML.gif Thiazolidine 0 56 0.0000 1.6455 0.0146
graphic file with name 13321_2020_421_Stro_HTML.gif Thiophene 16 118 0.3044 1.4490 0.0133
graphic file with name 13321_2020_421_Strp_HTML.gif Morpholine 0 51 0.0000 1.6455 0.0132
graphic file with name 13321_2020_421_Strq_HTML.gif 4H-1,2,4-triazole 0 48 0.0000 1.6455 0.0125
graphic file with name 13321_2020_421_Strr_HTML.gif Thiazole 3 62 0.1177 1.5696 0.0113
graphic file with name 13321_2020_421_Strs_HTML.gif Benzo[d]thiazole 1 50 0.0500 1.6132 0.0109
graphic file with name 13321_2020_421_Strt_HTML.gif 1,3,4-thiadiazole 0 36 0.0000 1.6455 0.0093
graphic file with name 13321_2020_421_Stru_HTML.gif Hexahydropyrimidine 2 44 0.1108 1.5740 0.0081
graphic file with name 13321_2020_421_Strv_HTML.gif Piperidine 3 46 0.1561 1.5448 0.0075
graphic file with name 13321_2020_421_Strw_HTML.gif Pyrrolidine 1 36 0.0689 1.6010 0.0074

aCount1 denotes the number of inhibitors containing the fragment

bCount2 denotes the number of non-inhibitors containing the fragment

cF1 denotes the fragment frequency in the inhibitor class

dF2 denotes the fragment frequency in the non-inhibitor class