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Table 1 Description of the chemical datasets employed to assess the performance of the Choquet integral-based QuBiLS-MIDAS descriptors

From: Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

  ACE ACHE BZR COX2 DHFR GPB THER THR
Total 114 111 163 322 397 66 76 88
Training 76 74 98 188 237 44 51 59
Test 38 37 49 94 124 22 25 29
Inactive    16 40 36    
Activity pIC50 pIC50 pIC50 pIC50 pIC50 pKi pKi pKi
Value range 2.1–9.9 4.3–9.5 5.5–8.9 4.0–9.0 3.3–9.8 1.3–6.8 0.5–10.2 4.4–8.5