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Table 1 Databases of molecules used in this work

From: Expanding the fragrance chemical space for virtual screening

Database Description Size Web addresses
SuperScent Database of scents from literature 1,591
Flavornet Volatile compounds from literature based on GC-MS 738
SuperSweet Database of carbohydrates and artificial sweeteners 342
BitterDB Database of bitter Cpds from literature and Merck index 606
PubChem NIH repository of molecules 48.8 M
ZINC Commercial small molecules 13.5 M
ChEMBL Bioactive drug-like small molecules annotated with experimental data 1.5 M
GDB-13 possible small molecules up to 13 atoms of C, N, O, S, Cl 980 M
FragranceDB SuperScent + Flavornet 1,760
TasteDB SuperSweet + BitterDB 806
FragranceDB.FL Fragrance-like subset of FragranceDB 1,475
ChEMBL.FL Fragrance-like subset of ChEMBL 10,373
PubChem.FL Fragrance-like subset of PubChem 566,870
ZINC.FL Fragrance-like subset of ZINC 37,662
GDB-13.FL Fragrance-like subset of GDB-13 59,482,898