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. 2018 Apr 30;3(4):4713–4723. doi: 10.1021/acsomega.8b00462

Table 6. Recall of Active Compounds in the Top 1% of Ranked Matrix 1a.

assay code # active CPDs in matrix 1 # active CPDs in top 1% recall (%) rank of first active CPD
X 1320 383 29 1
S 410 209 51 2
A 395 208 53 1
F 424 161 38 1
Q 223 120 54 1
J 156 113 72 2
AN 275 80 29 1
E 103 63 61 1
AR 662 59 9 1
C 420 56 13 4
AO 74 52 70 1
W 64 49 77 1
L 57 43 75 1
AB 98 36 37 5
I 118 35 30 10
AM 32 30 94 1
M 41 28 68 2
K 39 26 67 2
AK 65 25 38 3
AQ 57 17 30 7
D 118 16 14 1
B 125 15 12 2
AA 48 15 31 1
AF 28 15 54 1
G 103 7 7 42
H 39 7 18 39
AE 17 7 41 4
AS 25 7 28 1
AV 15 6 40 11
N 32 5 16 5
Y 13 5 38 1
AI 28 5 18 19
AD 6 3 50 72
V 50 2 4 192
AJ 6 2 33 88
T 1 1 100 38
Z 1 1 100 368
AG 1 1 100 146
AH 11 1 9 32
AU 16 1 6 249
AW 79 1 1 573
O 8 0 0 6758
P 3 0 0 12 637
R 2 0 0 31 266
U 4 0 0 1805
AC 6 0 0 2012
AL 2 0 0 26 430
AP 5 0 0 1156
AT 3 0 0 36 085
a

For each assay, the number of active compounds in matrix 1, their recall in the top 1% of the ranking, and the highest-ranked active for RF models trained with matrix 2 are reported.