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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Why <strong>QSAR</strong> <strong>model</strong>s may fail: insensitive descriptors.<br />
[Example: Optimal (left panel) <strong>and</strong> traditional (right<br />
panel) orientations of <strong>and</strong>rogen (DHT shown in<br />
gold) <strong>and</strong> estrogen (estradiol shown in green) within<br />
human SHBG steroid-binding site].<br />
Identical q 2 (CoMFA*) of 0.53<br />
*CoMFA – Completely Misleading Famous Aberration<br />
A. Cherkasov, JMC, 2008