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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 http://bioinf-applied.charite.de/superscent/
Flavornet Volatile compounds from literature based on GC-MS 738 http://flavornet.org
SuperSweet Database of carbohydrates and artificial sweeteners 342 http://bioinf-applied.charite.de/sweet/index.php?site=home
BitterDB Database of bitter Cpds from literature and Merck index 606 http://bitterdb.agri.huji.ac.il/bitterdb/
PubChem NIH repository of molecules 48.8 M http://pubchem.ncbi.nlm.nih.gov
ZINC Commercial small molecules 13.5 M http://zinc.docking.org
ChEMBL Bioactive drug-like small molecules annotated with experimental data 1.5 M https://www.ebi.ac.uk/chembldb
GDB-13 possible small molecules up to 13 atoms of C, N, O, S, Cl 980 M http://gdb.unibe.ch
FragranceDB SuperScent + Flavornet 1,760 http://gdb.unibe.ch
TasteDB SuperSweet + BitterDB 806 http://gdb.unibe.ch
FragranceDB.FL Fragrance-like subset of FragranceDB 1,475 http://gdb.unibe.ch
ChEMBL.FL Fragrance-like subset of ChEMBL 10,373 http://gdb.unibe.ch
PubChem.FL Fragrance-like subset of PubChem 566,870 http://gdb.unibe.ch
ZINC.FL Fragrance-like subset of ZINC 37,662 http://gdb.unibe.ch
GDB-13.FL Fragrance-like subset of GDB-13 59,482,898 http://gdb.unibe.ch