Table 4.

Best fit values of five best hypotheses which retained after GH analysis

Compd	Activity IC50 nM	Confonc	Fit valued
			Hypo2	Hypo 4	Hypo 7	Hypo9	Hypo10
3	0.009a	59	7.0	7.0	7.0	7.0	7.0
4	2.33a	47	5.4	4.8	5.8	5.8	5.8
5	2.0a	69	6.4	5.5	5.3	5.3	5.3
6	5.84a	55	5.4	5.2	6.1	6.3	6.4
7	0.05a	35	4.9	4.7	5.5	5.5	5.3
2	14.4b	249	6.7	-	-	-	-

^aIn vitro inhibition of ATRA metabolism by Hamster liver assay [48],

^bA biochemical assay was performed using microsomal preparations from T47D cells induced to express CYP26 [65].

^cA diverse set of conformations for all molecules were generated by using ‘Best conformer generation’ option with 20 kcal/mol energy cutoff [67],

^dCompare fit analysis of all compounds with maximum omitting feature value as 1.