FP-ADMET: a compendium of fingerprint-based ADMET prediction models

Venkatraman, Vishwesh

doi:10.1186/s13321-021-00557-5

Journal of Cheminformatics

Table 2 Summary of the ADMET endpoints studied

From: FP-ADMET: a compendium of fingerprint-based ADMET prediction models

Endpoint	Model	#Compounds	Group	Data source
Blood brain barrier	BC	7236	Distribution	[3, 31]
Oral bioavailability	BC	1822	Absorption	[3, 32]
Anticommensal effect	BC	1181	Toxicity	[33, 34]
CYP450 (1A2) inhibition	BC	17119	Metabolism	[35]
CYP450 (2C19) inhibition	BC	17119	Metabolism	[35]
CYP450 (2C9) inhibition	BC	17119	Metabolism	[35]
CYP450 (2D6) inhibition	BC	17119	Metabolism	[35]
CYP450 (3A4) inhibition	BC	17119	Metabolism	[35]
CYP450 (2C8) inhibition	BC	533	Metabolism	[36]
HIA	BC	1516	Absorption	[3, 37]
BCRP inhibition	BC	2799	Metabolism	[38]
Metabolic intrinsic clearance	MC	5278	Excretion	[39]
Human liver microsomal stability	BC	3654		[40]
PGP inhibitor	BC	2930	Distribution	[3, 41]
PGP substrate	BC	2198	Distribution	[3, 41]
DMSO solubility	BC	59047		[42]
Phosphate buffer solubility	BC	57584		[43]
Skin sensitization (LLNA)	BC	1033	Toxicity	[44]
Skin sensitization (KeratinSens)	BC	190	Toxicity	[44]
Skin sensitization (HRIPT)	BC	138	Toxicity	[44]
Skin sensitization (h-CLAT)	BC	160	Toxicity	[44]
Skin sensitization (DPRA)	BC	194	Toxicity	[44]
Rat acute oral toxicity (\(\text {LD}_{{50}}\))	MC	11363	Toxicity	[3, 45]
AMES mutagenecity	BC	7950	Toxicity	[46]
Cytotoxicity (HepG2)	BC	6081	Toxicity	[10]
Cytotoxicity (CRL-7250 cell line)	BC	5241	Toxicity	[47]
Cytotoxicity (HACAT cell line)	BC	5241	Toxicity	[47]
Cytotoxicity (HEK cell line)	BC	5241	Toxicity	[47]
Cytotoxicity (NIK cell line)	BC	5241	Toxicity	[47]
DILI	BC	2478	Toxicity	[48]
Hemolytic toxicity (saponins)	BC	452	Toxicity	[49]
hERG cardiotoxicity	BC	7889	Toxicity	[50]
hERG liability	BC	9204		[51]
Mitochondrial toxicity	BC	6467	Toxicity	[52]
Urinary tract toxicity	BC	213	Toxicity	[53, 54]
Phototoxicity	BC	516	Toxicity	[55]
Phototoxicity	BC	1419	Toxicity	[55]
Toxic myopathy	BC	232	Toxicity	[56]
Myelotoxicity	BC	907	Toxicity	[57]
Phospholipidosis	BC	1719	Toxicity	[58]
Choleostasis	BC	1926	Toxicity	[59]
Rhabdomyolysis	BC	1504	Toxicity	[60]
Respiratory toxicity	BC	1241	Toxicity	[61]
Ototoxicity	BC	2612	Toxicity	[62]
MATE1 inhibition	BC	853	Metabolism	[63]
Hepatic steatosis	BC	512	Toxicity	[64]
Carcinogenecity	BC	1003	Toxicity	[15]
OATP1B1 inhibition	BC	1339	Metabolism	[65]
OATP2B1 inhibition	BC	230	Metabolism	[65]
OATP1B3 inhibition	BC	1249	Metabolism	[65]
BSEP inhibition	BC	1634	Metabolism	[66]
OCT2 inhibition	BC	907	Metabolism	[67]
PPB	MC	8103	Distribution	[3, 68]
Elimination half-life Human	MC	2127	Excretion	[69]
Elimination half-life Mouse	MC	808	Excretion	[69]
Elimination half-life Rat	MC	1308	Excretion	[69]

Here BC and MC refer to binary and multiclass classification respectively
OATP organic anion transporting polypeptide, CYP-450 cytochrome-P450, BCRP breast cancer resistance protein, BSEP bile salt export pump, DILI drug-induced liver injury, OCT organic cation transporter 2, MATE1 multidrug toxin extrusion transporter, hERG human Ether-á-go-go-related gene, HIA human intestinal absorption, PPB plasma protein binding, PGP p-glycoprotein, LLNA local lymph node assay, DPRA direct peptide reactivity assay, h-CLAT human cell line activation, HRIPT human repeat insult patch test, HEK 293 human embryonic kidney 293 cell, MATE1 multidrug and toxin extrusion transporter 1

Back to article page

ISSN: 1758-2946

Contact us

Submission enquiries: journalsubmissions@springernature.com