In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches

Table 2

Top ten pharmacophore hypotheses generated by IMPDH inhibitors.

Hypo	Features	Rank	Direct hit^a	Partial hit^b	Max fit
01	ZHDA	229.50	1111111111111101111111	0000000000000010000000	4
02	ZHDA	229.42	1111111111111111111111	0000000000000000000000	4
03	ZHDA	226.70	1111111111111111111111	0000000000000000000000	4
04	ZHDA	225.26	1111110111111111111111	0000001000000000000000	4
05	ZHDA	223.74	1111110011111111111111	0000001100000000000000	4
06	ZHDA	219.08	1111110011111111111111	0000001100000000000000	4
07	ZHDA	218.00	1111110011111111111111	0000001100000000000000	4
08	ZHDA	218.10	1011111111011111111110	0100000000100000000001	4
09	ZHDA	216.52	1011111011011110111111	0100000100100001000000	4
10	ZHDA	215.59	1111110001110111111111	0000001110001000000000	4

Direct hit indicates whether “1” or not “0” a molecule in the training set mapped every pharmacophore feature in the hypothesis. ^bPartial hit connotes whether “1” or not “0” a particular molecule in the training set mapped all but one pharmacophore feature in the hypothesis.