Ligand Based Pharmacophore Modeling and Virtual Screening Studies to Design Novel HDAC2 Inhibitors

Table 2

The experimental activity and estimated activity of the training set compounds are summarized here.

Compound number	Exp. IC50; M	Estimated IC50; M	Error	Activity magnitude (exp.)	Activity magnitude (est.)	Fit scores
Compound 1	2	0.373	1.627	++	+++	3.981
Compound 2	0.313	0.178	0.135	+++	+++	4.301
Compound 3	0.105	0.127	−0.022	+++	+++	4.449
Compound 4	0.071	0.116	−0.045	++++	+++	4.488
Compound 5	0.34	0.133	0.207	+++	+++	4.427
Compound 6	0.115	0.117	−0.002	+++	+++	4.484
Compound 7	0.19	0.124	0.066	+++	+++	4.457
Compound 8	0.78	0.252	0.528	+++	+++	4.151
Compound 9	0.049	0.202	−0.153	++++	+++	4.247
Compound 10	3.3	2.801	0.499	++	++	3.106
Compound 11	0.36	0.277	0.083	+++	+++	4.11
Compound 12	0.13	0.122	0.008	+++	+++	4.465
Compound 13	0.18	0.177	0.003	+++	+++	4.304
Compound 14	0.14	0.088	0.052	+++	++++	4.609
Compound 15	0.014	0.014	0	++++	++++	5.392
Compound 16	0.9	2.338	−1.438	+++	++	3.185
Compound 17	0.2	0.247	−0.047	+++	+++	4.16
Compound 18	0.07	0.125	−0.055	++++	+++	4.456
Compound 19	0.06	0.058	0.002	++++	++++	4.787
Compound 20	0.08	0.082	−0.002	++++	++++	4.637
Compound 21	0.09	0.126	−0.036	++++	+++	4.451
Compound 22	0.1	0.198	−0.098	++++	+++	4.257
Compound 23	0.5	0.817	−0.317	+++	+++	3.641
Compound 24	0.8	1.744	−0.944	+++	++	3.312
Compound 25	0.039	0.251	−0.212	++++	+++	4.153
Compound 26	0.27	2.13	−1.86	+++	++	3.225
Compound 27	0.043	0.254	−0.211	++++	+++	4.149
Compound 28	3.1	2.181	0.919	++	++	3.215
Compound 29	21	18.8	2.2	+	+	3.213
Compound 30	13	1.52	11.48	+	++	3.372
Compound 31	1.3	1.891	−0.591	++	++	3.277
Compound 32	0.6	0.574	0.026	+++	+++	3.795
Compound 33	10	0.24	9.76	++	+++	4.172
Compound 34	0.032	0.218	−0.186	++++	+++	4.215
Compound 35	3.8	2.305	1.495	++	++	3.191
Compound 36	0.019	0.017	0.002	++++	++++	5.322
Compound 37	0.87	0.232	0.638	+++	+++	4.188
Compound 38	1.48	1.229	0.251	++	++	3.464
Compound 39	3.47	2.075	1.395	++	++	3.237
Compound 40	0.46	2.075	−1.615	+++	++	3.237
Compound 41	0.26	2.115	−1.855	+++	++	3.228
Compound 42	0.56	0.796	−0.236	+++	+++	3.652
Compound 43	5.54	1.82	3.72	++	++	3.293
Compound 44	0.52	0.342	0.178	+++	+++	4.019
Compound 45	1.44	2.101	−0.661	++	++	3.231
Compound 46	0.33	0.773	−0.443	+++	+++	3.665
Compound 47	1.81	0.696	1.114	++	+++	3.711
Compound 48	3.9	2.081	1.819	++	++	3.235