What Bioinformatics - Analyse und Management komplexer Systeme
What Bioinformatics - Analyse und Management komplexer Systeme
What Bioinformatics - Analyse und Management komplexer Systeme
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Structure-based<br />
Design: Virtual Screening<br />
Virtual Screening:<br />
Select subsets of compo<strong>und</strong>s for assay that are more likely to contain<br />
active hits than a sample chosen at random<br />
Time Scales:<br />
Docking of 1 compo<strong>und</strong><br />
Docking of the 1.1 million data set<br />
30 s<br />
(SGI R10000 processor)<br />
6 days<br />
(64-processor SGI ORIGIN)<br />
ACD-SC: Database from Molecular Design Ltd.<br />
Agonists: Known active compo<strong>und</strong>s<br />
Docking of ligands to the estrogen receptor<br />
(nuclear hormone receptor)
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