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
 
Upcoming SlideShare
Loading in …5
×

CombiUgi Info Flow

664 views

Published on

An outline of information processing using free services for the CombiUgi drug development project on UsefulChem.

Published in: Technology, Education
0 Comments
0 Likes
Statistics
Notes
  • Be the first to comment

  • Be the first to like this

No Downloads
Views
Total views
664
On SlideShare
0
From Embeds
0
Number of Embeds
27
Actions
Shares
0
Downloads
10
Comments
0
Likes
0
Embeds 0
No embeds

No notes for slide

CombiUgi Info Flow

  1. 1. Information Workflow in CombiUgi Project Jean-Claude Bradley Drexel University Oct 2, 2007
  2. 2. Generating virtual libraries of Ugi products Up to 2 million SMILES
  3. 3. Rename txt file to xls (65K limit)
  4. 4. Submit SMILES lists to QSAR web services
  5. 5. Prioritize Compounds to Make
  6. 6. Other QSAR Services
  7. 7. Leverage ChemSpider Database
  8. 8. Use InChIKey Web Services
  9. 9. Property Prediction on ChemSpider
  10. 10. Real Time Optimization on ChemSpider
  11. 11. Substructure Searching on ChemSpider

×