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 ...
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Chem<strong>in</strong>formatics Platform for Selection and Logistics<br />
Sample/catalogue entry doma<strong>in</strong><br />
Structure doma<strong>in</strong><br />
N<br />
Load Catalogue, add new structures (new), check<br />
availability for all compounds<br />
Y<br />
Export new structures for evaluation (exported)<br />
N<br />
Y<br />
Catalogue entry marked<br />
Catalogue entry<br />
as rejected<br />
marked as selected<br />
Y<br />
N<br />
Structure based<br />
evaluation <strong>of</strong><br />
compounds<br />
Drug-Likeness and<br />
Target Focus<br />
Diversity<br />
Compound is not<br />
available<br />
N<br />
Don’t order (cancelled)<br />
N<br />
Confirm availability and<br />
price<br />
Y<br />
Decide to order<br />
Y<br />
Order placed (ordered)<br />
Structures processed<br />
<strong>in</strong> parallel acquisition<br />
processes<br />
not registered<br />
<strong>in</strong> corporate structure DB<br />
Diversity<br />
N<br />
Identity by structure (smiles)<br />
Compound received<br />
Y<br />
Register compounds<br />
(registered)<br />
registered<br />
<strong>in</strong> corporate structure DB<br />
Structures <strong>of</strong> “archive<br />
compounds”<br />
Schuffenhauer, A. et al. Comb. Chem. High Throughput Screen. (2004), 7, 771-782.<br />
| Obernai| 20.06.10 | Edgar Jacoby
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