Table 2.
Ligands descriptors for the homogeneous dataset
| ligand | Atom count | Molecular weight | hydrogen-bond acceptors | hydrogen-bond donors | Rotatable bonds |
|---|---|---|---|---|---|
| PMP | 16 | 247.17 | 4 | 4 | 4 |
| SUC | 23 | 342.3 | 11 | 8 | 5 |
| LLP | 24 | 361.33 | 5 | 6 | 11 |
| LDA | 16 | 229.4 | 1 | 0 | 11 |
| BOG | 20 | 292.37 | 6 | 4 | 9 |
| PLM | 18 | 255.42 | 2 | 0 | 14 |
| SAM | 27 | 399.45 | 8 | 7 | 7 |
| U5P | 21 | 322.17 | 8 | 3 | 4 |
| GSH | 20 | 306.32 | 6 | 6 | 11 |
| 1PE | 14 | 208.25 | 5 | 1 | 11 |
| Average | 19.9 ± 4.0 | 296.4 ± 61.5 | 5.6 ± 3.0 | 3.9 ± 2.9 | 8.7 ± 3.5 |
PMP: 4'-deoxy-4'-aminopyridoxal-5'-phosphate, SUC: sucrose, LLP: 2-lysine(3-hydroxy-2-methyl-5-phosphonooxymethyl- pyridin-4-ylmethane), LDA: lauryl dimethylamine-N-oxide, BOG: b-octylglucoside, PLM: palmitic acid, SAM: S-adenosylmethionine, U5P: uridine-5'-monophosphate, GSH: glutathione, 1PE: pentaethylene glycol.