Table 1 Description of SECs (as a function of GR_N values) and PADs (as a function of pertinence values)

SECs: GR_N ≥ 0.5 / GR_N < 0.5

7534/7926 (SECs)

SECs: GR_N ≥ 0.75 / GR_N ≤ 0.25

4285/3803 (SECs)

SECs: GR_N = 1 / GR_N = 0

1084/979 (SECs)

Description of PADs

Number

PADs: pertinence ≥ 1.96 or ≤ -1.96 (α = 0.05)

20/22 (PADs)

Molecules covered (active/inactive)

337 (molecules)

(187/150)

PADs: pertinence ≥ 1,64 or ≤ -1.64 (α = 0.1)

187/190 (PADs)

Molecules covered (active/inactive)

1202 (molecules)

(698/504)

PADs MMRFS with α = 0.1

63 (0.85)/72 (0.60) (PADs (Recall values))

Molecules covered (active/inactive for above PADs MMRFS (// as separator))

659/44 // 19/426 (molecules)

Order 2 PADs

5/2 (PADs)

Order 3 PADs

45/56 (PADs)

Order 4 PADs

11/12 (PADs)

Order 5 PADs

2/2 (PADs)