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Table 5 Performance comparison of Ph-fp in pharmacological category similarity search

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

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MACCS

Morgan

Ave

Stimu

Canna

S-psyche

D-opioids

D-benzo

Stimu

Canna

S-psyche

D-opioids

D-benzo

 AUC

           

 p5_maccs

46.3%

0.0%

6.6%

− 1.0%

− 9.6%

3.2%

− 2.1%

− 2.0%

− 2.0%

− 14.1%

0.94

 p6_maccs

44.8%

0.0%

4.4%

− 1.0%

− 1.1%

2.1%

− 2.1%

− 4.0%

− 2.0%

− 6.1%

0.95

 p7_maccs

28.4%

0.0%

6.6%

− 1.0%

1.1%

− 9.5%

− 2.1%

− 2.0%

− 2.0%

− 4.0%

0.94

 p5_morgan

17.9%

− 3.2%

0.0%

− 6.1%

− 2.1%

− 16.8%

− 5.2%

− 8.1%

− 7.1%

− 7.1%

0.89

 p6_morgan

22.4%

2.1%

2.2%

− 4.1%

− 17.0%

− 13.7%

0.0%

− 6.1%

− 5.1%

− 21.2%

0.89

 p7_morgan

1.5%

− 2.1%

− 1.1%

− 7.1%

− 55.3%

− 28.4%

− 4.1%

− 9.1%

− 8.1%

− 57.6%

0.77

EF10

           

 p5_maccs

103.4%

0.8%

12.1%

− 3.2%

− 14.6%

9.6%

− 10.9%

− 6.8%

− 13.9%

− 35.8%

7.78

 p6_maccs

96.1%

− 6.18%

6.4%

− 0.6%

− 3.8%

5.7%

− 17.1%

− 11.5%

− 11.7%

− 27.8%

7.73

 p7_maccs

46.8%

0.7%

5.8%

0.7%

14.6%

− 20.9%

− 11.0%

− 12.1%

− 10.5%

− 13.9%

7.71

 p5_morgan

− 31.6%

− 60.3%

− 57.6%

− 57.0%

− 1.9%

− 63.1%

− 64.9%

− 64.7%

− 61.8%

− 26.3%

3.99

 p6_morgan

26.0%

1.8%

− 3.8%

− 8.0%

− 21.3%

− 32.1%

− 10.0%

− 20.0%

− 18.3%

− 40.9%

6.73

 p7_morgan

− 29.9%

− 45.5%

− 39.2%

− 44.7%

− 89.3%

− 62.2%

− 51.8%

− 49.4%

− 50.9%

− 91.9%

3.39

  1. Stimu  Stimulants, Canna  Cannabinoids, S-psyche  Serotonergic psychedelics, D-opioids Depressant opioids, D-benzo Depressant benzodiazepine
  2. The data shown is the average of 50 similarity searches for each pharmacological class using each fingerprint