From: FP-ADMET: a compendium of fingerprint-based ADMET prediction models
Endpoint | FP | Calibration | Validation | ||
---|---|---|---|---|---|
BACC | AUC | BACC | AUC | ||
Blood brain barrier | PUBCHEM | 0.82 | 0.90 | 0.81 | 0.92 |
Oral bioavailability | PUBCHEM | 0.71 | 0.77 | 0.71 | 0.78 |
Anticommensal effect | PUBCHEM | 0.76 | 0.82 | 0.74 | 0.81 |
CYP450 (1A2) | PUBCHEM | 0.85 | 0.93 | 0.85 | 0.93 |
CYP450 (2C19) | ECFP4 | 0.81 | 0.88 | 0.81 | 0.89 |
CYP450 (2C9) | PUBCHEM | 0.78 | 0.88 | 0.79 | 0.89 |
CYP450 (2D6) | FCFP4 | 0.73 | 0.86 | 0.73 | 0.87 |
CYP450 (3A4) | FCFP6 | 0.80 | 0.89 | 0.80 | 0.90 |
CYP450 (2C8) | PUBCHEM | 0.79 | 0.89 | 0.77 | 0.90 |
HIA | MACCS | 0.84 | 0.89 | 0.83 | 0.89 |
BCRP inhibition | FCFP4 | 0.89 | 0.95 | 0.90 | 0.96 |
Metabolic intrinsic clearance | FCFP4 | 0.74 | 0.82 | 0.74 | 0.84 |
Human liver microsomal stability | AT2D | 0.77 | 0.83 | 0.77 | 0.84 |
PGP inhibitor | PUBCHEM | 0.84 | 0.91 | 0.85 | 0.92 |
PGP substrate | ASP | 0.80 | 0.87 | 0.80 | 0.88 |
DMSO solubility | ECFP2 | 0.72 | 0.78 | 0.73 | 0.80 |
Phosphate buffer solubility | PUBCHEM | 0.79 | 0.87 | 0.79 | 0.87 |
Skin sensitization (LLNA) | PUBCHEM | 0.69 | 0.76 | 0.67 | 0.74 |
Skin sensitization (KeratinSens) | LSTAR | 0.64 | 0.65 | 0.57 | 0.60 |
Skin sensitization (HRIPT) | ECFP0 | 0.70 | 0.74 | 0.67 | 0.72 |
Skin sensitization (hCLAT) | MACCS | 0.65 | 0.70 | 0.61 | 0.68 |
Skin sensitization (DPRA) | FCFP4 | 0.68 | 0.72 | 0.68 | 0.72 |
Rat acute oral toxicity (\(\text {LD}_{{50}}\)) | PUBCHEM | 0.69 | 0.78 | 0.68 | 0.81 |
AMES mutagenecity | PUBCHEM | 0.79 | 0.86 | 0.79 | 0.87 |
Cytotoxicity (HepG2) | AT2D | 0.78 | 0.85 | 0.78 | 0.85 |
Cytotoxicity (CRL-7250 cell line) | AT2D | 0.79 | 0.87 | 0.78 | 0.86 |
Cytotoxicity (HACAT cell line) | AT2D | 0.77 | 0.85 | 0.77 | 0.85 |
Cytotoxicity (HEK cell line) | PUBCHEM | 0.77 | 0.87 | 0.76 | 0.86 |
Cytotoxicity (NIK cell line) | PUBCHEM | 0.78 | 0.87 | 0.78 | 0.87 |
DILI | PUBCHEM | 0.78 | 0.86 | 0.79 | 0.88 |
Hemolytic toxicity (saponins) | FCFP6 | 0.84 | 0.88 | 0.85 | 0.90 |
hERG cardiotoxicity | FCFP6 | 0.79 | 0.86 | 0.80 | 0.88 |
hERG liability | PUBCHEM | 0.76 | 0.87 | 0.76 | 0.88 |
Mitochondrial toxicity | PUBCHEM | 0.79 | 0.90 | 0.77 | 0.90 |
Urinary tract toxicity | FCFP4 | 0.71 | 0.77 | 0.70 | 0.73 |
Phototoxicity in vitro | KR | 0.70 | 0.76 | 0.69 | 0.80 |
Phototoxicity human | PUBCHEM | 0.69 | 0.75 | 0.67 | 0.75 |
Toxic myopathy | DFS | 0.68 | 0.74 | 0.63 | 0.74 |
Myelotoxicity | FCFP4 | 0.72 | 0.79 | 0.71 | 0.80 |
phospholipidosis | FCFP2 | 0.78 | 0.86 | 0.77 | 0.88 |
Cholestasis | RAD2D | 0.67 | 0.73 | 0.67 | 0.74 |
Rhabdomyolysis | MACCS | 0.71 | 0.80 | 0.70 | 0.83 |
Respiratory toxicity | MACCS | 0.82 | 0.88 | 0.82 | 0.89 |
Ototoxicity | PUBCHEM | 0.69 | 0.74 | 0.67 | 0.72 |
MATE1 | DFS | 0.64 | 0.67 | 0.65 | 0.65 |
Hepatic steatosis | MACCS | 0.63 | 0.67 | 0.59 | 0.68 |
Carcinogenecity | PUBCHEM | 0.67 | 0.71 | 0.68 | 0.75 |
OATP1B1 inhibition | ECFP6 | 0.72 | 0.80 | 0.73 | 0.82 |
OATP2B1 inhibition | ECFP6 | 0.67 | 0.68 | 0.65 | 0.70 |
OATP1B3 inhibition | PUBCHEM | 0.74 | 0.83 | 0.77 | 0.87 |
BSEP inhibition | ECFP4 | 0.85 | 0.93 | 0.88 | 0.95 |
OCT2 inhibition | PUBCHEM | 0.73 | 0.81 | 0.73 | 0.79 |
PPB | PUBCHEM | 0.82 | 0.92 | 0.84 | 0.92 |
Elimination half-life Human | ASP | 0.75 | 0.86 | 0.76 | 0.88 |
Elimination half-life Mouse | ECFP2 | 0.74 | 0.86 | 0.72 | 0.84 |
Elimination half-life Rat | KR | 0.74 | 0.86 | 0.74 | 0.83 |