Research Article
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 |
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