User:David Toner/Notebook/Predicting Physiological Metabolite Concentrations from Molecular Structure/Entry Base

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Entry title

  • Predicting Physiological Metabolite Concentrations from Molecular Structure


June 17th Update

After critically reviewing work in Liebermeister (2005), we decided to alter the model. We used QSPR software to predict physical properties of metabolites (such as solubility, partition coefficient) and use these physical properties in our feature vector, x, used to predict concentrations of metabolites.

Results of this update of the model will follow shortly.