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How to search DTP/NCI Compounds

posted Apr 8, 2016, 9:35 AM by Dong Xu   [ updated Sep 5, 2016, 2:34 PM ]
An easier option is to use Enhanced NCI Database Browser 2.2

In Query Data Value, paste SMILES string and set Tc threshold.


1. If you have a ZINC ID, go to and then "substance", enter ZINC ID to locate the compound.
2. Copy the "InChI" code, not SMILES, not "InChI Key"
3. Go to  Click "Structure Search" on the rght
4. Click "Identity/ Similarity" -> "CID, SMILES, InChI"
5. Paste the "InChI" code
6. Options: You can choose Identical or vary similarity threshold 80, 90, 95%
7. Click Filter -> Data Source From, choose "DTP/NCI". Once you selected this once, it will pop into  Compound Subset under Filter to be used later. This is a critical step if you want only DTP/NCI compounds
8. Click Search and get results
9. Pick the compounds that starts with NSC numbers
10. Take the NSC numbers and check against DTP/NCI database at

Note: based on what you want, varying similarity threshold may give you more compound options.

All DTP/NCI compounds sdf file can be downloaded from here