Table 1.
Top 10 Ranked Molecules by the Docking Consensus Approach.[a]
|
|
Protein‐ System |
Consensus Score[b] |
Mean Ranking[c] |
QHD 43421 _0[d] |
QHD 43415 _5[d] |
QHD 43415 _7[d] |
QHD 43415 _9[d] |
QHD 43415 _10[d] |
QHD 43415 _11[d] |
QHD 43415 _12[d] |
QHD 43415 _13[d] |
QHD 43415 _14[d] |
QHD 43415 _15[d] |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
1 |
947305629 |
11 |
1,1 |
1 |
1 |
2 |
1 |
1 |
1 |
1 |
1 |
1 |
1 |
|
2 |
333060097 |
29 |
2,9 |
2 |
2 |
3 |
2 |
2 |
4 |
4 |
3 |
3 |
4 |
|
3 |
470214361 |
53 |
5,3 |
18 |
3 |
6 |
8 |
3 |
2 |
7 |
2 |
2 |
2 |
|
4 |
1064353072 |
72 |
7,2 |
6 |
6 |
8 |
7 |
6 |
7 |
12 |
8 |
5 |
7 |
|
5 |
234051742 |
73 |
7,3 |
3 |
9 |
1 |
6 |
12 |
6 |
9 |
9 |
13 |
5 |
|
6 |
397840857 |
78 |
7,8 |
4 |
13 |
10 |
4 |
8 |
5 |
8 |
10 |
7 |
9 |
|
7 |
1211818976 |
80 |
8 |
20 |
4 |
4 |
13 |
7 |
8 |
6 |
6 |
6 |
6 |
|
8 |
333483566 |
96 |
9,6 |
9 |
10 |
5 |
5 |
9 |
11 |
13 |
16 |
8 |
10 |
|
9 |
1059200906 |
107 |
10,7 |
8 |
22 |
9 |
3 |
5 |
14 |
5 |
5 |
16 |
20 |
|
10 |
27548644 |
112 |
11,2 |
5 |
12 |
7 |
12 |
13 |
17 |
16 |
18 |
9 |
3 |
[a]The best performing molecules according to the Consensus Score. The three best ranks for one protein‐system are colour‐coded red. Out of all 232 compounds compound 947305629 has the best Consensus Score – ranked for on 9 out of 10 proteins as the best compound. [b]The Consensus Score is the overall sum for each molecule over all protein rankings. [c]The Mean Ranking was calculated as the sum of the individual Ranks of one protein‐system divided by the count. [d]The individual ranks of every protein‐system. The ranking of the molecules from one protein‐system was carried out according their overall score.