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. Author manuscript; available in PMC: 2024 Jul 25.
Published in final edited form as: J Chem Inf Model. 2023 Sep 12;63(18):5803–5822. doi: 10.1021/acs.jcim.3c01031

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
a

Descriptor values for reference ligands.

b

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.