Best practices for chemical data curation and QSAR model ...
Best practices for chemical data curation and QSAR model ...
Best practices for chemical data curation and QSAR model ...
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Virtual Screening of a PubChem AMPc<br />
HTS <strong>data</strong>set of 69,653 Compounds<br />
1.6<br />
Database mining of 69653 compounds (Z-cutoff = 0.5)<br />
The average class number<br />
1.5<br />
1.4<br />
1.3<br />
1.2<br />
1.1<br />
1.0<br />
0.9<br />
100 120 140 160 180 200 220 240 260 280<br />
No. of <strong>model</strong>s in prediction<br />
Hit selection criteria:<br />
- Within AD of at least<br />
50% of <strong>model</strong>s<br />
- 80% of those predict a<br />
compound as an<br />
inhibitor<br />
This leads to 15 Hits
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