CombiUgi Info Flow
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Information Workflow in CombiUgi Project Jean-Claude Bradley Drexel University Oct 2, 2007
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An outline of information processing using free services for the CombiUgi drug development project on UsefulChem.
Transcript of CombiUgi Info Flow
![Page 1: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/1.jpg)
Information Workflow in CombiUgi Project
Jean-Claude Bradley
Drexel University
Oct 2, 2007
![Page 2: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/2.jpg)
Generating virtual libraries of Ugi products
Up to 2 million SMILES
![Page 3: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/3.jpg)
Rename txt file to xls (65K limit)
![Page 4: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/4.jpg)
Submit SMILES lists to QSAR web services
![Page 5: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/5.jpg)
Prioritize Compounds to Make
![Page 6: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/6.jpg)
Other QSAR Services
![Page 7: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/7.jpg)
Leverage ChemSpider Database
![Page 8: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/8.jpg)
Use InChIKey Web Services
![Page 9: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/9.jpg)
Property Prediction on ChemSpider
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Real Time Optimization on ChemSpider
![Page 11: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/11.jpg)
Substructure Searching on ChemSpider
![Page 12: CombiUgi Info Flow](https://reader036.fdocuments.us/reader036/viewer/2022081404/558d3a06d8b42a6a688b4638/html5/thumbnails/12.jpg)