Table 3 Number of fragrance molecule analogs found by nearest-neighbour searches in the MQN-space of ZINC, ZINC.FL, GDB-13 and GDB-13.FL within the distance boundary CBD MQN ≤ 12
From: Expanding the fragrance chemical space for virtual screening
Fragrance molecule | Formula | ZINC | ZINC.FL | Isomers | GDB-13 | GDB-13.FL | Isomers |
|---|---|---|---|---|---|---|---|
Furaneol | C6H8O3 | 200 | 66 | 3 | 14412 | 2108 | 41 |
Isoamyl acetate | C7H14O2 | 3025 | 1332 | 38 | 164151 | 64056 | 540 |
Caprylic acid | C8H16O2 | 1437 | 735 | 14 | 427990 | 130781 | 28 |
Vanillin | C8H8O3 | 4771 | 614 | 18 | 397263 | 42394 | 899 |
Cinnamaldehyde | C9H8O | 1403 | 446 | 13 | 26249 | 9160 | 223 |
Limonene | C10H16 | 773 | 323 | 18 | 112817 | 68672 | 2074 |
α-Pinene | C10H16 | 64 | 54 | 9 | 65614 | 158131 | 1549 |
Camphor | C10H16O | 200 | 116 | 11 | 243162 | 158131 | 8397 |
Menthone | C10H18O | 1147 | 424 | 43 | 605667 | 269391 | 5566 |
Rose oxide | C10H18O | 889 | 402 | 44 | 624293 | 89209 | 7774 |
Menthol | C10H20O | 734 | 282 | 26 | 383641 | 189579 | 1460 |
Citronellol | C10H20O | 1642 | 621 | 38 | 2927465 | 910666 | 4674 |
Lauraldehyde | C12H24O | 260 | 169 | 4 | 93700 | 50993 | 4748 |