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An outline of information processing using free services for the CombiUgi drug development project on UsefulChem.
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Information Workflow in CombiUgi Project
Jean-Claude Bradley
Drexel University
Oct 2, 2007
Generating virtual libraries of Ugi products
Up to 2 million SMILES
Rename txt file to xls (65K limit)
Submit SMILES lists to QSAR web services
Prioritize Compounds to Make
Other QSAR Services
Leverage ChemSpider Database
Use InChIKey Web Services
Property Prediction on ChemSpider
Real Time Optimization on ChemSpider
Substructure Searching on ChemSpider
