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Development of Freely Available Predictive Models Based on Simple Chemical Descriptors (CHEMPREDICT)
Start date: Nov 1, 2007, End date: Oct 31, 2009,
A system of optimal descriptors for modelling by means of quantitative structure property/activity relationships (QSPR/QSAR) biochemical endpoints will be developed. As representation of molecular structure, hydrogen filled graph (HFG), graph of atomic orbitals (GAO), simplified molecular input line entry system (SMILES), and International Chemical Identifier (InChI) will be examined. The GAO is a ...
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