Table 6.
Basic functional groups present in chemogenomics datasets and screening compound libraries.
| Dataset | Number of Compounds |
Percentage of dataset |
||||||
|---|---|---|---|---|---|---|---|---|
| Amidine | Anilinic | Guanidine | Heterocyclic nitrogen |
amines | Amidic | Other | ||
| Drugs | 3766 | 1.2 | 5.3 | 1.5 | 27.9 | 29.2 | 0.7 | 2.0 |
|
| ||||||||
| Aspartyl proteases | 4300 | 0.5 | 6.0 | 0.7 | 37.3 | 19.7 | 5.7 | 1.9 |
| Cysteine proteases | 2503 | 0.0 | 9.4 | 0.8 | 26.8 | 9.4 | 1.1 | 3.1 |
| GPCR amines | 20712 | 2.5 | 4.3 | 0.7 | 75.2 | 45.7 | 3.0 | 2.2 |
| GPCR cannabinoid | 1510 | 0.0 | 1.3 | 2.5 | 28.1 | 18.5 | 6.6 | 0.9 |
| GPCR nucleotide | 5228 | 0.2 | 2.5 | 0.5 | 101.5 | 2.4 | 0.4 | 1.4 |
| GPCR class A other | 1972 | 4.8 | 3.0 | 2.3 | 38.1 | 44.4 | 0.4 | 0.9 |
| GPCR peptide | 19602 | 0.7 | 2.9 | 4.9 | 59.8 | 38.0 | 5.0 | 2.0 |
| GPCR prostaglandin | 1399 | 0.2 | 0.4 | 3.6 | 28.2 | 0.9 | 2.7 | 3.4 |
| GPCR class B | 1391 | 0.0 | 4.7 | 0.4 | 102.1 | 9.3 | 0.1 | 7.6 |
| GPCR class C | 1093 | 0.1 | 1.1 | 0.2 | 56.6 | 30.7 | 0.0 | 0.4 |
| Integrins | 3300 | 16.6 | 1.6 | 12.9 | 42.4 | 12.2 | 8.9 | 0.2 |
| Ligand-gated ion channel |
7357 | 1.7 | 2.7 | 3.1 | 70.9 | 26.4 | 1.0 | 0.6 |
| Voltage-gated ion channel |
2761 | 1.1 | 2.9 | 1.5 | 38.7 | 33.1 | 1.5 | 0.5 |
| Ion channel - other | 1263 | 0.6 | 4.3 | 3.6 | 54.9 | 9.8 | 1.0 | 2.5 |
| Tyrosine kinases | 4229 | 0.0 | 5.2 | 0.5 | 114.7 | 21.9 | 0.1 | 0.8 |
| Kinases – non tyrosine | 5635 | 0.1 | 7.3 | 0.5 | 95.0 | 19.2 | 0.6 | 2.9 |
| Metalloproteases | 2024 | 0.1 | 1.2 | 1.4 | 21.2 | 14.8 | 2.7 | 0.1 |
| Nuclear receptors | 6571 | 0.0 | 4.7 | 0.0 | 31.7 | 8.5 | 0.7 | 1.2 |
| Oxido reductases | 5744 | 2.5 | 8.6 | 7.6 | 52.3 | 9.0 | 5.4 | 1.7 |
| Oxygenases | 3890 | 0.0 | 1.3 | 0.5 | 48.9 | 5.3 | 0.6 | 3.9 |
| Phosphodiesterases | 2555 | 0.2 | 4.1 | 0.2 | 86.7 | 4.7 | 1.3 | 4.1 |
| Serine proteases | 5793 | 29.0 | 3.7 | 5.5 | 41.5 | 23.5 | 2.0 | 0.6 |
| Transporters | 5240 | 0.9 | 4.4 | 0.0 | 36.4 | 71.1 | 0.4 | 1.3 |
| Unknown targets | 22298 | 1.1 | 7.2 | 0.9 | 53.0 | 30.6 | 2.0 | 3.2 |
|
| ||||||||
| Vendors – drug-like clean |
6676776 | 0.1 | 4.4 | 0.1 | 44.1 | 3.4 | 3.1 | 0.5 |
| Vendors – clean leads | 1716660 | 0.0 | 3.4 | 0.1 | 45.0 | 3.8 | 3.2 | 0.4 |
| ‘Natural’ products | 89425 | 0.2 | 2.9 | 0.1 | 24.0 | 13.4 | 4.6 | 3.0 |
Values are calculated by dividing the number of times the functional group is encountered by the total number of compounds and expressed as a percentage. Where the frequency is high this can lead to percentages over 100.