In Query Data Value, paste SMILES string and set Tc threshold. ======================================================================= 1. If you have a ZINC ID, go to http://zinc15.docking.org and then "substance", enter ZINC ID to locate the compound. 2. Copy the "InChI" code, not SMILES, not "InChI Key" 3. Go to https://pubchem.ncbi.nlm.nih.gov/# 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 https://dtp.cancer.gov/dtpstandard/dwindex/index.jsp Note: based on what you want, varying similarity threshold may give you more compound options. |
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