Parameter

Model I

Model II

Model III

Total molecules in database (D)

Total number of actives in database (A)

Total number of hit molecules from database (Ht)

Total number of active molecules in hit list (Ha)

% yield of actives (%Y) [(Ha/Ht) × 100]

% ratio of actives (%A) [(Ha/A) × 100]

False negatives [A-Ha]

False positives [Ht-Ha]

Enrichment factor (EF) [(Ha × D)/(Ht × A)]

Goodness of hit score (GH)^a

294

40

52

39

75.00

97.50

1

13

5.14

0.77

294

40

47

39

82.98

97.50

1

8

5.68

0.84

294

40

50

39

78.00

97.50

1

11

5.34

0.79