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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COMBINATORIAL <strong>QSAR</strong><br />
SAR Dataset<br />
Dragon descriptors<br />
Chirality descriptors<br />
Molconn Z<br />
descriptors<br />
COMFA descriptors<br />
Volsurf descriptors<br />
Comma descriptors<br />
Compound representation<br />
<strong>QSAR</strong> <strong>model</strong>ing<br />
C-Qics<br />
g<br />
Selection of best <strong>model</strong>s<br />
KNN<br />
SVM<br />
DECISION TREE<br />
BINARY <strong>QSAR</strong>,…<br />
MOE descriptors<br />
Model validation<br />
using Y-R<strong>and</strong>omization<br />
<strong>and</strong> external test sets<br />
Lima, P., Golbraikh, A., Oloff, S., Xiao, Y., Tropsha, A. Combinatorial <strong>QSAR</strong> Modeling of P-Glycoprotein<br />
Substrates. J. Chem. Info. Model., 2006 46, 1245-1254.<br />
Kovatcheva, A., Golbraikh, A., Oloff, S., Xiao, Y., Zheng, W., Wolschann, P., Buchbauer, G., Tropsha, A.<br />
Combinatorial <strong>QSAR</strong> of Ambergris Fragrance Compounds. J Chem. Inf. Comput. Sci. 2004, 44, 582-95
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