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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