Table 2.
Descriptor* | Small molecules† | Average values | Standard error | Number of molecules |
PSA | Molecules | 111.81 | 1.79 | 2,184 |
Ligands | 230.59 | 2.79 | 2,176 | |
Ligands (≤ 3) | 225.71 | 2.80 | 2,072 | |
Ligands (4-9) | 304.28 | 15.67 | 80 | |
Ligands (≥ 10) | 406.83 | 33.10 | 24 | |
Donor | Molecules | 1.51 | 0.04 | 2,184 |
Ligands | 3.97 | 0.07 | 2,176 | |
Ligands (≤ 3) | 3.87 | 0.07 | 2,072 | |
Ligands (4-9) | 5.24 | 0.43 | 80 | |
Ligands (≥ 10) | 8.21 | 0.90 | 24 | |
Acceptor | Molecules | 3.35 | 0.05 | 2,184 |
Ligands | 5.87 | 0.09 | 2,176 | |
Ligands (≤ 3) | 5.74 | 0.09 | 2,072 | |
Ligands (4-9) | 7.69 | 0.53 | 80 | |
Ligands (≥ 10) | 11.00 | 1.18 | 24 | |
AlogP98 | Molecules | 2.87 | 0.05 | 2,184 |
Ligands | 0.81 | 0.06 | 2,176 | |
Ligands (≤ 3) | 0.92 | 0.06 | 2,072 | |
Ligands (4-9) | -1.33 | 0.25 | 80 | |
Ligands (≥ 10) | -1.80 | 0.38 | 24 | |
LogP | Molecules | 0.77 | 0.08 | 2,184 |
Ligands | -2.27 | 0.10 | 2,176 | |
Ligands (≤ 3) | -2.10 | 0.10 | 2,072 | |
Ligands (4-9) | -5.06 | 0.50 | 80 | |
Ligands (≥ 10) | -8.11 | 0.96 | 24 | |
RotBond | Molecules | 4.88 | 0.09 | 2,184 |
Ligands | 7.49 | 0.11 | 2,176 | |
Ligands (≤ 3) | 7.43 | 0.11 | 2072 | |
Ligands (4-9) | 8.00 | 0.50 | 80 | |
Ligands (≥ 10) | 11.33 | 1.19 | 24 |
* PSA, polar molecular surface area; Donor, H-bond donor counts; Acceptor, H-bond acceptor counts; AlogP98, log of the partition coefficient, atom-type value, using latest parameters; LogP, log of the partition coefficient; RotBond, number of rotatable bonds. †Molecules, ACD-SC-derived ordinary molecules; Ligands, sc-PDB-derived ligands; Ligands (≤ 3), ligands covering ≤ 3 folds; Ligands (4-9), ligands covering 4-9 folds; Ligands (≥ 10), ligands covering ≥ 10 folds.