. 2013 Apr 8;7:279–288. doi: 10.2147/DDDT.S42113

Table 1.

The compound ragaglitazar was used as a positive control, and the ten compounds (Comp#1–#10) were ranked roughly according to their docking scores to the receptors PPARα and PPARγ

Compound	Docking scores (Kcal/mol)		ADME properties predicted
	PPARα (1k71)	PPARγ (1k74)	PSA^a	logPo/w^b	logS^c	PPCaco^d	Human oral absorption^e
Ragaglitazar	−11.49	−12.29	70.42	6.07	−6.38	364.38	95.35
Comp#0^f	−10.33	−11.79	126.98	3.27	−4.65	258.17	71.34
Comp#1	−13.65	−14.98	180.80	5.61	−5.76	106.26	48.14
Comp#2	−13.64	−14.58	185.78	4.16	−6.05	114.87	37.69
Comp#3	−13.31	−14.55	146.67	4.23	−4.60	111.24	57.53
Comp#4	−13.22	−14.41	121.81	6.42	−6.59	176.39	73.58
Comp#5	−13.18	−13.85	130.62	5.96	−6.40	141.02	64.80
Comp#6	−13.01	−13.68	183.70	4.55	−6.47	106.99	55.75
Comp#7	−12.95	−14.11	118.33	6.23	−6.25	175.59	71.11
Comp#8	−13.85	−13.07	152.69	5.01	−6.15	105.27	43.31
Comp#9	−13.36	−13.45	146.77	5.83	−6.30	134.45	62.69
Comp#10	−13.04	−14.89	145.04	4.58	−5.00	112.41	60.36

Notes: Listed are also the corresponding physiochemical descriptors calculated with QP simulations.41,72,73

The van der Waals surface area of the polar nitrogen and oxygen atoms; the accepted region is (7.0 to 200.0);

the predicted octanol/water partition coefficient; the accepted region is (−2.0 to 6.5);

the predicted aqueous solubility, where S (mol dm⁻³) is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid; the accepted region is (−6.5 to 0.5);

predicted apparent Caco-2 cell permeability in nm/second. Caco-2 cells are a model for the gut–blood barrier. QikProp predictions are for nonactive transport. The result of <25 is poor;

predicted percent of human oral absorption on a scale from 0% to 100%. The prediction is based on a quantitative multiple linear regression model. This property usually correlates well with human oral absorption. The result of <25% is poor;

Comp#0 was an initial structure for core hopping that was designed with the intention to make it have stronger affinity than ZINC36728034. See the bottom left of Figure 2 for its structure.

Abbreviations: PPARα, peroxisome proliferator-activated receptor-alpha; PPARγ, peroxisome proliferator-activated receptor-gamma; ADME, absorption, distribution, metabolism, and excretion; PSA, polar surface area; QP, QikProp.