The role of chemoinformatics in the design of a comprehensive drug ...
The role of chemoinformatics in the design of a comprehensive drug ...
The role of chemoinformatics in the design of a comprehensive drug ...
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
Chemist Triage Score and Naïve Bayesian Models<br />
‣ Yes/No decision from five <strong>in</strong>dividual triag<strong>in</strong>g exercises taken to build one<br />
Bayesian models<br />
‣ All five models are used <strong>in</strong> a consensus score, fraction <strong>of</strong> models vot<strong>in</strong>g<br />
aga<strong>in</strong>st <strong>the</strong> molecules<br />
Chemist Triage Score<br />
100%<br />
90%<br />
16%<br />
Histogram <strong>of</strong> NB Score<br />
Screen<strong>in</strong>g Collection<br />
Less attractive cpds.<br />
Fraction <strong>of</strong> compounds<br />
80%<br />
70%<br />
60%<br />
50%<br />
40%<br />
30%<br />
20%<br />
10%<br />
0%<br />
MCS SLIA ICLF PSEB MCS<br />
external<br />
2003<br />
MCS<br />
external<br />
2004<br />
Drugs NAPR HTS Hits<br />
2004<br />
Random<br />
Chemist<br />
Triage<br />
Score<br />
Serie<br />
1<br />
s6<br />
Serie<br />
0.8<br />
s5<br />
Serie<br />
0.6<br />
s4<br />
Serie<br />
0.4<br />
s3<br />
Serie<br />
0.2<br />
s2<br />
Serie<br />
0<br />
s1<br />
% <strong>of</strong> samples<br />
14% Primary Hit-list<br />
12%<br />
Tra<strong>in</strong><strong>in</strong>g Set<br />
10%<br />
8%<br />
6%<br />
4%<br />
2%<br />
0%<br />
-100 -80 -60 -40 -20 0 20 40 60 80 100<br />
| Obernai| 20.06.10 | Edgar Jacoby
Change language