From: FP-ADMET: a compendium of fingerprint-based ADMET prediction models
Endpoint | FP | Calibration | Validation | ||||
---|---|---|---|---|---|---|---|
R2 | RMSE | MAE | R2 | RMSE | MAE | ||
\(\log \ S\) | PUBCHEM | 0.77 | 1.15 | 0.81 | 0.78 | 1.12 | 0.78 |
Intrinsic clearance (\(CL_{int}\)) | RAD2D | 0.48 | 0.83 | 0.65 | 0.29 | 1.02 | 0.82 |
Skin penetration (\(\log \ k_p\)) | PUBCHEM | 0.73 | 0.60 | 0.48 | 0.75 | 0.56 | 0.43 |
Human serum albumin | AP2D | 0.71 | 0.33 | 0.23 | 0.69 | 0.39 | 0.26 |
Human placenta barrier | KR | 0.41 | 0.24 | 0.20 | 0.24 | 0.32 | 0.22 |
Cancer potency in mouse (\(TD_{50}\)) | AT2D | 0.33 | 0.98 | 0.75 | 0.27 | 0.96 | 0.72 |
Cancer potency in rat (\(TD_{50}\)) | AT2D | 0.41 | 1.08 | 0.83 | 0.35 | 1.14 | 0.87 |
Steady state volume distribution (\(VD_{ss}\)) | ASP | 0.58 | 0.44 | 0.29 | 0.45 | 0.51 | 0.32 |
Distribution coefficient (\(\log \ D\)) | PUBCHEM | 0.76 | 0.73 | 0.53 | 0.77 | 0.71 | 0.50 |
Fraction unbound in human plasma | PUBCHEM | 0.60 | 0.46 | 0.35 | 0.63 | 0.44 | 0.34 |
Fraction unbound in the brain | PUBCHEM | 0.48 | 0.58 | 0.46 | 0.56 | 0.56 | 0.45 |
Human liver microsomal clearance | KR | 0.51 | 1.08 | 0.80 | 0.56 | 1.05 | 0.79 |
Mouse liver microsomal clearance | AT2D | 0.52 | 1.21 | 0.92 | 0.53 | 1.16 | 0.88 |
Rat liver microsomal clearance | KR | 0.64 | 1.08 | 0.83 | 0.67 | 1.01 | 0.76 |
CACO-2 permeability | FCFP4 | 0.44 | 0.68 | 0.46 | 0.42 | 0.69 | 0.46 |
\({pK}_a\) | ECFP2 | 0.71 | 1.85 | 1.15 | 0.74 | 1.78 | 1.11 |
MDCK cell line permeability | ECFP4 | 0.62 | 0.61 | 0.44 | 0.68 | 0.56 | 0.39 |
Human renal clearance | MACCS | 0.25 | 0.54 | 0.43 | 0.27 | 0.53 | 0.42 |
Hemolytic toxicity (\(\log \ {HD}_{50}\)) | ASP | 0.68 | 0.47 | 0.35 | 0.68 | 0.44 | 0.34 |