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Table 7 The identified fragments by the information gain (IG) method couple with frequency analysis for BCRP non-inhibitors

From: ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

FragmentNameCount1aCount2bF1cF2dIG
1H-pyrazole1670.03751.62130.0153
Thiazolidine0560.00001.64550.0146
Thiophene161180.30441.44900.0133
Morpholine0510.00001.64550.0132
4H-1,2,4-triazole0480.00001.64550.0125
Thiazole3620.11771.56960.0113
Benzo[d]thiazole1500.05001.61320.0109
1,3,4-thiadiazole0360.00001.64550.0093
Hexahydropyrimidine2440.11081.57400.0081
Piperidine3460.15611.54480.0075
Pyrrolidine1360.06891.60100.0074
  1. aCount1 denotes the number of inhibitors containing the fragment
  2. bCount2 denotes the number of non-inhibitors containing the fragment
  3. cF1 denotes the fragment frequency in the inhibitor class
  4. dF2 denotes the fragment frequency in the non-inhibitor class