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.
Knowledge-Based Virtual Screen<strong>in</strong>g<br />
Ligand-based<br />
T<br />
A<br />
R<br />
G<br />
E<br />
T<br />
Yes<br />
Annotation No<br />
Yes<br />
Known<br />
Actives <br />
No<br />
No<br />
Known<br />
Structure <br />
Yes<br />
Yes<br />
Are<br />
Actives<br />
‘Drug like’ <br />
No<br />
No<br />
Is b<strong>in</strong>d<strong>in</strong>g<br />
site ‘Drug<br />
like’ <br />
Yes<br />
Yes<br />
Select<br />
compounds<br />
similar to<br />
known actives<br />
Select<br />
compounds<br />
compatible to<br />
b<strong>in</strong>d<strong>in</strong>g site<br />
Similarity<br />
based list<br />
Diversity<br />
screen<strong>in</strong>g<br />
Structure<br />
based list<br />
Structure-based<br />
| Obernai| 20.06.10 | Edgar Jacoby