Table 6.
Descriptor values for reference ligands and derived target ranges for D3N-pinpoint simulations.
pdb code | QED | SynthA | TPSA | LogP | #Stereo | |||||
---|---|---|---|---|---|---|---|---|---|---|
| ||||||||||
ref liganda | D3N-pinpointb | ref ligand | D3N-pinpoint | ref ligand | D3N-pinpoint | ref ligand | D3N-pinpoint | ref ligand | D3N-pinpoint | |
1A9U | 0.56 | 0.46 | 2.84 | 3.84 | 58.6 | 48 to 68 | 4.68 | 3.68 to 5.68 | 1 | 2 |
1AGW | 0.69 | 0.59 | 2.34 | 3.34 | 52.7 | 42 to 62 | 2.46 | 1.46 to 3.46 | 0 | 1 |
1EQH | 0.83 | 0.72 | 2.65 | 3.65 | 40.1 | 30 to 50 | 2.35 | 1.34 to 3.34 | 1 | 2 |
1HW9 | 0.51 | 0.41 | 4.89 | 5.88 | 106.9 | 96 to 116 | 2.77 | 1.77 to 3.77 | 7 | 8 |
1IKW | 0.73 | 0.63 | 3.57 | 4.56 | 38.3 | 28 to 48 | 4.07 | 3.07 to 5.07 | 1 | 2 |
3CL0 | 0.64 | 0.53 | 4.82 | 5.81 | 106.1 | 96 to 116 | −1.24 | −2.20 to −0.20 | 3 | 4 |
Descriptor values for reference ligands.
Target ranges for D3N-pinpoint calculations (std dev: QED = 0.05, SynthA = 0.10, TPSA = 5.0, LogP = 0.10). TPSA values in angstroms squared.