Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

BMC Bioinformatics

Table 2 Experimental and estimated IC₅₀ values of the training set compounds based on the pharmacophore hypothesis ‘Hypo 1’.

Compound	IC₅₀ nM		Error^a	Fit value^b	Activity scale^c
Experimental	Estimated	Experimental	Estimated
1	4	1.7	-2.4	9.52	++++	++++
2	7	16	+2.3	8.54	++++	++++
3	13	13	-1	8.64	++++	++++
4	52	88	+1.7	7.80	++++	++++
5	90	150	+1.7	7.57	++++	+++
6	115	170	+1.5	7.51	+++	+++
7	240	190	-1.3	7.48	+++	+++
8	348	320	-1.1	7.24	+++	+++
9	450	470	+1.1	7.07	+++	+++
10	674	460	-1.5	7.08	+++	+++
11	730	610	-1.2	6.97	+++	+++
12	980	1400	+1.4	6.60	+++	++
13	1500	880	-1.7	6.80	++	+
14	2800	8100	+2.9	5.84	++	++
15	4600	5200	+1.1	6.03	++	++
16	8000	10000	+1.3	5.73	++	++
17	12000	8000	-1.6	5.84	+	++
18	19000	19000	-1	5.48	+	+
19	25000	6100	-4.1	5.96	+	++
20	37000	38000	+1	5.16	+	+

^aPositive value indicates that the estimated IC₅₀ is higher than the experimental IC₅₀; negative value indicates that the estimated IC₅₀ is lower than the experimental IC₅₀.
^bFit value indicates how well the features in the pharmacophore map the chemical features in the compound.
^cActivity scale: most active, ++++, IC₅₀ ≤ 100 nM; active, +++, 100 nM < IC₅₀ ≤ 1000 nM; moderately active, ++, 1000 nM < IC₅₀ ≤ 10,000 nM; inactive, +, IC₅₀ > 10,000 nM.

ISSN: 1471-2105