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Table 6 The identified fragments by the information gain (IG) method couple with frequency analysis for BCRP inhibitors

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

FragmentNameCount1aCount2bF1cF2dIG
Quinazoline175142.36040.12190.0665
N,2-diphenylquinazolin-4-amine9202.54920.00000.0456
Pyrazolo[1,5-a]pyrimidine8582.32990.14150.0299
4H-chromene104232.08750.29800.0263
2-phenyl-4H-chromene5532.41730.08510.0216
2H-tetrazole65122.15190.25640.0177
Piperazine90301.91190.41140.0171
N,2-diphenylpyrido[2,3-d]pyrimidin-4-amine3102.54920.00000.0151
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole2902.54920.00000.0141
(R)-2-benzyl-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole2702.54920.00000.0131
N-benzyl-2-(2-phenyl-2H-tetrazol-5-yl)aniline4152.27210.17890.0131
Pyrido[2,3-d]pyrimidine3222.39920.09680.0122
  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