Table 4.
Functional descriptors of query molecules
| Molecule | Descriptors |
|---|---|
| Zidovudine | reverse transcriptase inhibitor,28 antiviral,29 albumin ligand,30 phosphorylase ligand31 |
| Penicillin | antibiotic,3 antibacterial,3 beta-lactamase ligand,32 penicillin-binding protein ligand3 |
| Nirmatrelvir | SARS-CoV-2 inhibitor,33 antiviral,33 protease inhibitor,33 peptidase inhibitor33 |
| LSD | dopaminergic,34 serotonergic,35 histamine receptor ligand,36 psychoactive34,35,37 |
| Fentanyl | opioid receptor ligand (mu, kappa, delta),38,39 analgesic,38 anesthetic38 |
| SB-759335-B | serine-threonine kinase inhibitor,40 kinase inhibitor,40,41 MSK inhibitor,41 AKT inhibitor,40,41 YES inhibitor42 |
| BMS-536924 | IGF inhibitor,43 INSR inhibitor,44 CYP inhibitor,43 MEK inhibitor,45 FAK inhibitor,45 LCK inhibitor,45 kinase inhibitor45 |
| 558441-90-0 | anti-HIV,46 GPCR ligand,40,46 CXC chemokine receptor ligand46 |
| Fluticasone furoate | nuclear hormone receptor ligand,40,47 glucocorticoid receptor ligand,40,47 anti-inflammatory,48 anti-allergic48 |
Functional descriptors were initially chosen to represent well-documented specific protein targets (e.g., reverse transcriptase inhibitor, AKT inhibitor). Vague patents necessitated the use of broader functional descriptors including specific protein target classes (e.g., protease inhibitor, serotonergic) and downstream effects (e.g., analgesic, antiviral).