Table 1 Databases of molecules used in this work

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