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 can’t we get it Right Have not<br />
we tried enough<br />
• Descriptors No, we have plenty (e.g., 1000’s in<br />
Dragon)<br />
• Datamining methods No, we also have plenty (e.g.,<br />
SAS)<br />
• Training set statistics NO, it does not work<br />
• Test set statistics Maybe, but it is still insufficient<br />
So…what else can we do<br />
• Change the success criteria! Leave behind the phase of<br />
“narcissistic” <strong>model</strong>ing <strong>and</strong> focus on external<br />
predictivity <strong>and</strong> experimental validation.<br />
• Recognize <strong>QSAR</strong> as an empirical <strong>data</strong> <strong>model</strong>ing<br />
approach: just do it any (all) way you like but<br />
VALIDATE on independent <strong>data</strong>sets!
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