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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Activity r<strong>and</strong>omization: <strong>model</strong> robustness<br />
Struc.1<br />
Pro.1<br />
Struc.2<br />
Pro.2<br />
0.7<br />
Struc.3<br />
.<br />
.<br />
Struc.n<br />
Pro.3<br />
.<br />
.<br />
Pro.n<br />
q2<br />
0.6<br />
0.5<br />
0.4<br />
0.3<br />
0.2<br />
The lowest q 2 = 0.51 in the top 10 <strong>model</strong>s<br />
The highest q 2 =0.14 <strong>for</strong> r<strong>and</strong>omized <strong>data</strong>sets<br />
0.1<br />
Struc.1<br />
Struc.2<br />
Struc.3<br />
.<br />
.<br />
Struc.n<br />
Pro.1<br />
Pro.2<br />
Pro.3<br />
.<br />
.<br />
Pro.n<br />
0<br />
-0.1<br />
0 10 20 30 40 50 60 70<br />
Number of Variables<br />
Training set with real property values is<br />
expected to produce much higher q 2 values<br />
than the same set with r<strong>and</strong>omized<br />
property values.
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