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To check and possibly increase the coverage of various chemistries in our training and test sets. Example molecules could be constructed (e.g.
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Dataset ideas:
NCI 250K: https://cactus.nci.nih.gov/download/nci/
Chembl30: https://cactus.nci.nih.gov/download/nci/
To do
Chemistry | ||
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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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