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Table 3 Number of assay datasets used in the RF classification model and final length of Ph-fp

From: Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs

 

5 (10 μM)

6 (1 μM)

7 (10 nM)

Total assay sets

132

126

116

Final Ph-fp using different molecular descriptors

 MACCS (116 bits)

113

110

102

 Morgan (1024 bits)

107

106

104

  1. Three different affinity cutoff values and two molecular descriptors were used in the assay data curation and classification model training, and only models with MCC ≥ 0.90 were included in the final Ph-fp construction