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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Original<br />
Dataset<br />
Structure<br />
Curation/<br />
Harmonization<br />
Database<br />
Screening Using<br />
Applicability<br />
Domain<br />
Experimental<br />
Validation<br />
Predictive <strong>QSAR</strong> Modeling Workflow*<br />
Split into<br />
Training, Test<br />
<strong>and</strong> External<br />
Validation<br />
sets<br />
External validation<br />
Using Applicability<br />
Domain<br />
Multiple<br />
Training<br />
Sets<br />
Multiple<br />
Test<br />
Sets<br />
Y-r<strong>and</strong>omization<br />
Combi-<strong>QSAR</strong><br />
Modeling<br />
Activity<br />
Prediction<br />
Validated Predictive<br />
Models with High<br />
Internal & External<br />
Accuracy<br />
*Tropsha, A., Gramatica, P., Gombar, V. The importance of being earnest:…<br />
Quant. Struct. Act. Relat. Comb. Sci. 2003, 22, 69-77.<br />
Tropsha & Golbraikh, Curr. Pharm. Des., 2007, 13, 3494-3504<br />
Only accept<br />
<strong>model</strong>s that<br />
passed both<br />
internal <strong>and</strong><br />
external<br />
accuracy<br />
filters
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