this is for holding javascript data
David Koes edited paragraph_Descriptor_Calculators_Table_ref__.tex
about 8 years ago
Commit id: 71212000ca95200e1141198a29c3322b7c2f25c7
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QSAR-tools is a set of Python scripts that use RDKit to model quantitative structure activity relationships from 2D chemical data. It inputs SMILES file of a training set and computes a set of smarts descriptors unique to that set. By using a fingerprint file, it trains a linear model to predict a numerical quantity of interest and is capable of mapping the model onto the compound to produce an image.
\paragraph{Model
Application} Application (Table~\ref{qsarapply})}
SMARTCyp \cite{Rydberg_2010} is a QSAR model that predicts the sites of cytochrome P450-mediated metabolism of drug like molecules directly from the 2D structure of a molecule using fragment based energy rules.