Table 2.
Evaluates the intermolecular properties scoring concerning the drug ability between receptor and ligand of the top-5 highest scoring druggable models using Pock Drug
Pockets (receptor) | Vol. hull | Hydroph | Polar Res | Aromatic Res | Otyr atom | Nb Res | Drug probability | Stand dev |
---|---|---|---|---|---|---|---|---|
Model 1 | 554.05 | 0.83 | 0.4 | 0.07 | 0.03 | 15.0 | 0.96 | 0.02 |
Model 2 | 527.35 | 1.31 | 0.47 | 0.33 | 0.0 | 12.0 | 0.99 | 0.0 |
Model 3 | 790.76 | − 0.46 | 0.6 | 0.4 | 0.05 | 15.0 | 0.87 | 0.02 |
Model 4 | 12,195.9 | − 1.26 | 0.69 | 0.28 | 0.02 | 68.0 | 0.67 | 0.08 |
Model 5 | 815.8 | − 0.91 | 0.54 | 0.29 | 0.02 | 14.0 | 0.52 | 0.05 |
Pockets (ligand) |
Vol. hull | Hydroph | Polar Res | Aromatic Res | Otyr atom | Nb Res | Drug probability | Stand dev |
---|---|---|---|---|---|---|---|---|
Model 1 | 948.18 | 0.48 | 0.47 | 0.13 | 0.02 | 15.0 | 0.94 | 0.01 |
Model 2 | 682.88 | 0.4 | 0.43 | 0.07 | 0.03 | 14.0 | 0.89 | 0.04 |
Model 3 | 526.23 | 0.09 | 0.64 | 0.29 | 0.0 | 14.0 | 0.89 | 0.06 |