Table 3.
Top five complete-linkage clusters with weighted Jaccard coefficient >= 0.7.
| (a) clustered by KCF-S descriptor | ||||||||
|---|---|---|---|---|---|---|---|---|
| Cluster | #M | Max MW | Ave MW | Min MW | SD | |||
| #1 acyl-CoA molecules | ||||||||
| 144 | 993.8 | C01894 | 883.8 | C04348 | 767.5 | C00010 | 3.317 | |
| #2 enoyl-CoA molecules | ||||||||
| 79 | 1124 | C16388 | 1026 | C16163 | 891.7 | C05276 | 6.789 | |
| #3 metals and inorganic ions | ||||||||
| 48 | 244.0 | C19159 | 97.75 | C00150 | 1.00 | C00080 | 10.11 | |
| #4 acyl-CoA molecules with aromatic substituted groups | ||||||||
| 48 | 1023 | C14118 | 929.6 | C00323 | 861.6 | C00845 | 6.107 | |
| #5 disaccharides | ||||||||
| 35 | 342.2 | C00897 | 339.3 | C04698 | 326.2 | C19758 | 1.153 | |
| (b) clustered by PubChem fingerprint | ||||||||
| Cluster | Molecules | Max MW | Ave MW | Min MW | SD | |||
| #1 from furanocoumarins to glycosylated flavonoids | ||||||||
| 382 | 918.8 | C12636 | 372.7 | C09956 | 186.1 | C09060 | 5.993 | |
| #2 from biotinyl-5'-AMP to CoA-disulfide | ||||||||
| 237 | 1533 | C02015 | 959.5 | C16339 | 573.5 | C05921 | 7.893 | |
| #3 from flavonoids to pyrones (chromones), aggregated phenols | ||||||||
| 159 | 668.7 | C10669 | 325.1 | C09752 | 166.1 | C10712 | 6.879 | |
| #4 from xanthenes to tannins, glycosylated and acylated flavonoids | ||||||||
| 156 | 2108 | C16302 | 757.2 | C12646 | 346.2 | C09967 | 27.82 | |
| #5 steroids | ||||||||
| 135 | 514.2 | C15359 | 335.8 | C14621 | 270.3 | C14261 | 3.703 | |
| (c) clustered by MACCS fingerprint | ||||||||
| Cluster | Molecules | Max MW | Ave MW | Min MW | SD | |||
| #1 from pyrimidine 5'-deoxynucleotide to CoA-disulfide | ||||||||
| 432 | 1533 | C02015 | 823.4 | C00100 | 277.1 | C08249 | 12.13 | |
| #2 from 3',5'-cyclic CMP to polypeptidyl UPD-glucose | ||||||||
| 195 | 1221 | C04894 | 564.8 | C00842 | 305.1 | C00941 | 13.41 | |
| #3 from xanthenes to highly glycosylated and aromatic acylated flavonoids | ||||||||
| 167 | 2108 | C16302 | 642.3 | C16290 | 244.1 | C10082 | 23.76 | |
| #4 from xanthenes to C-glycosylated flavonoids | ||||||||
| 159 | 610.5 | C10102 | 337.7 | C10049 | 222.2 | C00799 | 5.895 | |
| #5 from pyrones to biflavonoids | ||||||||
| 157 | 1120 | C10235 | 502.5 | C16191 | 206.1 | C09012 | 13.34 | |
#M indicates the numbers of molecules in the clusters. Max MW, Ave MW, and Min MW indicate the molecules with the maximum molecular weight, the molecules with the average molecular weight, and the molecules with the minimum molecular weights, respectively, with the respective molecular weights. SD shows the standard deviation of the obtained clusters. Description after the cluster numbers (#1 - #5) represents the group of molecules, in which "from ... to ..." indicates that the molecular structures in the cluster were so diverse that we could not find appropriate words to describe the clusters.