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 |
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.