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NCI 250K: https://cactus.nci.nih.gov/download/nci/
Chembl30: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_30/chembl_30_release_notes.txt
PDB: http://ligand-expo.rcsb.org/dictionaries/Components-smiles-stereo-oe.smi
Zinc:
Pre-filtered by Riniker lab (also ChEMBL): https://www.research-collection.ethz.ch/handle/20.500.11850/230799
MMFF (Merck Molecular Mechanics FF) (maybe not as training, but validation) Possible reference?
MOPAC training set
To do
Chemistry | ||
|---|---|---|
Sulfonic and phosphonic acids | ||
Sulfur functional groups – sulfones, sulfonates, sulfinyl, sulfoxy, sulfoximines, sulfonamides, thioethers, thioazoles, sulfonimidamines, … | ||
Nitrogen functional groups common in drugs |
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