Table 3.

Summary of the ADMET and other endpoints for which fingerprint-based regression models were evaluated

Endpoint	#Compounds	Group	Data source
Aqueous solubility ($log$S)	9982		[70]
Intrinsic clearance ($C{L}_{\mathit{int}}$)	244	Excretion	[71]
Skin penetration ($log{k}_p$)	211	Toxicity	[72]
Human serum albumin	198		[73, 74]
Human placenta barrier (clearance index)	88	Distribution	[75]
Cancer potency in mouse (${\text{TD}}_{50}$)	402	Toxicity	[76]
Cancer potency in rat (${\text{TD}}_{50}$)	511	Toxicity	[76]
Steady state volume distribution (${\text{VD}}_{\mathit{ss}}$)	1951	Distribution	[3, 77]
Distribution coefficient ($log$ D)	7321		[3, 78]
Fraction unbound in human plasma	2319	Distribution	[79]
Fraction unbound in the brain	253	Distribution	[80]
Human liver microsomal clearance	5348	Excretion	[30]
Rat liver microsomal clearance	2166	Excretion	[30]
Mouse liver microsomal clearance	790	Excretion	[30]
CACO-2 permeability	2578	Absorption	[30]
${\text{pK}}_a$	11041		[81, 82]
MDCK cell line permeability	701	Absorption	[3]
Human renal clearance (${\mathit{CL}}_r$)	636	Excretion	[83]
Hemolytic toxicity ($logH{D}_{50}$)	875	Toxicity	[84]

MDCK Madin-Darby canine kidney