Table 2 Recovery of fragrance molecule families from various databases
From: Expanding the fragrance chemical space for virtual screening
Fragrance | Cpds nr. | HAC av. | FragranceDB recov. at 10% | PubChem.FL recov. at 1% | ChEMBL.FL recov. at 1% | ZINC.FL recov. at 1% | GDB-13.FL recov. at 0.1% |
|---|---|---|---|---|---|---|---|
Vegetable | 10 | 7.20 | 45/0/22/45 | 56/0/44/11 | 45/0/11/0 | 33/0/22/0 | 78/22/67/56 |
Fishy | 11 | 8.64 | 40/20/40/0 | 40/30/40/0 | 50/20/20/0 | 10/20/40/0 | 67/44/78/33 |
Chemical | 23 | 8.87 | 14/14/9/9 | 14/18/9/0 | 5/5/9/0 | 5/9/9/0 | 37/37/63/21 |
Ethereal | 14 | 8.93 | 46/46/23/8 | 36/62/23/8 | 46/54/15/8 | 23/46/15/8 | 55/82/55/45 |
Medicinal | 12 | 9.58 | 55/64/55/9 | 55/64/55/9 | 55/46/37/9 | 55/55/36/9 | 67/89/89/56 |
Nutty | 28 | 10.14 | 37/30/4/15 | 33/37/4/4 | 22/19/9/4 | 19/19/4/4 | 42/54/13/21 |
Fatty | 42 | 10.36 | 17/22/15/12 | 10/27/20/7 | 17/17/5/7 | 7/22/5/2 | 33/45/48/3 |
Smoky | 12 | 11.42 | 18/18/36/9 | 18/18/27/8 | 9/9/18/0 | 9/9/18/0 | - |
Fruity | 122 | 11.56 | 23/23/5/16 | 17/33/8/2 | 19/22/1/8 | 11/21/2/2 | 35/49/36/0 |
Minty | 13 | 11.92 | 58/8/50/33 | 42/0/42/8 | 42/0/34/8 | 42/0/42/8 | 44/0/22/22 |
Citrus | 35 | 12.06 | 29/15/12/18 | 9/18/18/0 | 36/15/12/0 | 9/15/18/0 | 9/30/43/13 |
Balsamic | 64 | 12.25 | 30/6/5/13 | 19/6/8/2 | 14/2/2/2 | 5/5/0/2 | 39/10/29/0 |
Floral | 69 | 12.81 | 22/0/16/21 | 7/0/12/6 | 9/0/6/6 | 6/0/6/6 | 18/0/43/7 |
Herbaceous | 13 | 12.92 | 33/17/8/17 | 8/0/0/8 | 8/0/0/8 | 8/0/0/8 | - |
Waxy | 11 | 14.18 | 60/40/40/30 | 30/40/90/10 | 50/40/40/10 | 30/40/70/10 | - |
Average | 32 | 10.86 | 35/22/23/17 | 26/24/27/5 | 29/17/14/5 | 18/17/19/4 | 44/39/49/23 |
No. of best scores per series | 12/5/2/1 | 5/6/6/1 | 11/3/2/1 | 7/7/7/2 | 3/4/6/0 | ||