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. Author manuscript; available in PMC: 2024 Sep 28.
Published in final edited form as: Med Chem. 2013 May;9(3):434–448. doi: 10.2174/1573406411309030014

Table 5.

Experimental, Predicted and Absolute Error (AE) Values of 156 Training and 36 Test Set Compounds.

No. pIC50exp MLR AE ANN AE SVM AE
pIC50 pred pIC50 pred pIC50pred
Training set
1 9.21 8.61 0.597 8.75 0.463 8.69 0.520
2 9.43 8.96 0.467 9.13 0.304 8.98 0.445
3 7.02 8.48 1.463 8.34 1.321 8.59 1.570
4 8.66 8.66 0.002 8.64 0.023 8.64 0.019
5 8.92 8.89 0.031 8.92 0.003 8.92 0.003
6 9.31 8.59 0.716 8.82 0.491 8.79 0.518
7 9.21 8.72 0.486 8.58 0.631 8.62 0.586
8 7.89 8.48 0.593 8.65 0.756 8.45 0.555
9 8.89 9.06 0.168 9.07 0.180 8.92 0.032
10 9.36 9.14 0.216 9.28 0.077 9.07 0.295
11 8.12 8.37 0.254 8.39 0.270 8.38 0.264
12 9.43 8.80 0.633 9.13 0.304 8.92 0.512
13 9.22 8.95 0.272 8.65 0.569 8.88 0.336
14 8.08 8.44 0.355 8.56 0.482 8.33 0.249
15 9.09 8.21 0.877 8.21 0.880 8.42 0.665
16 9.04 9.35 0.311 9.16 0.120 9.21 0.165
17 8.89 9.29 0.402 9.09 0.202 9.04 0.154
18 9.34 8.38 0.956 8.72 0.619 8.47 0.874
19 9.57 8.80 0.770 8.92 0.645 8.97 0.600
20 10.00 8.71 1.293 8.87 1.131 8.92 1.081
21 8.37 8.44 0.066 8.68 0.314 8.37 0.004
22 8.77 7.91 0.865 8.03 0.738 7.96 0.806
23 8.52 8.65 0.134 8.85 0.328 8.84 0.317
24 9.24 8.87 0.368 8.95 0.293 9.08 0.156
25 8.52 8.79 0.267 8.91 0.387 9.01 0.494
26 8.00 7.93 0.067 7.81 0.193 8.00 0.004
27 6.47 7.42 0.947 7.40 0.932 7.67 1.200
28 8.17 8.87 0.702 8.79 0.624 8.76 0.592
29 9.02 9.14 0.118 9.27 0.254 9.02 0.003
30 8.19 8.00 0.190 7.87 0.319 8.04 0.150
31 8.70 8.58 0.121 8.28 0.415 8.54 0.161
32 9.21 8.95 0.258 8.89 0.322 8.98 0.229
33 9.37 8.80 0.571 8.65 0.721 8.67 0.702
34 9.12 8.84 0.278 8.97 0.154 8.81 0.307
35 9.06 9.01 0.053 9.01 0.045 8.96 0.103
36 9.40 8.76 0.639 8.76 0.639 8.63 0.773
37 9.08 8.82 0.256 8.91 0.167 8.82 0.264
38 9.00 9.31 0.315 9.00 0.005 9.07 0.074
39 8.70 9.16 0.456 9.32 0.615 9.08 0.375
40 8.77 9.27 0.500 8.73 0.038 9.04 0.271
41 7.92 8.20 0.279 8.22 0.297 8.10 0.181
42 7.24 7.70 0.463 7.39 0.154 7.82 0.576
43 8.09 8.87 0.783 8.56 0.472 8.70 0.605
44 8.07 8.39 0.322 8.69 0.623 8.26 0.192
45 7.60 8.13 0.531 7.98 0.377 7.96 0.360
46 9.04 8.68 0.362 9.10 0.055 8.39 0.655
47 9.05 9.40 0.348 9.06 0.007 9.05 0.003
48 9.00 8.77 0.228 8.97 0.031 8.96 0.036
49 9.01 9.05 0.036 9.06 0.046 9.01 0.001
50 9.24 8.94 0.299 9.17 0.067 8.97 0.267
51 9.14 8.56 0.580 8.80 0.342 8.65 0.493
52 9.60 9.71 0.109 9.50 0.099 9.64 0.045
53 8.41 9.10 0.687 9.04 0.627 9.24 0.834
54 9.74 9.00 0.741 9.11 0.632 9.00 0.735
55 9.74 8.78 0.956 8.88 0.855 8.81 0.930
56 9.29 9.05 0.239 9.16 0.129 9.13 0.157
57 9.15 9.29 0.145 9.38 0.227 9.27 0.119
58 9.35 8.84 0.507 9.09 0.256 9.07 0.281
59 7.36 7.95 0.594 7.70 0.341 8.22 0.858
60 8.72 8.15 0.575 8.51 0.213 8.12 0.597
61 8.32 8.03 0.285 7.88 0.438 8.05 0.270
62 8.72 8.34 0.377 8.42 0.296 8.45 0.274
63 8.26 8.21 0.045 8.19 0.073 8.30 0.035
64 7.33 8.20 0.870 8.23 0.897 8.25 0.921
65 8.82 8.28 0.542 8.12 0.701 8.32 0.499
66 8.68 7.70 0.981 7.62 1.059 7.79 0.886
67 6.80 7.63 0.828 7.36 0.559 7.85 1.046
68 9.70 8.90 0.796 8.92 0.784 8.81 0.894
69 8.46 8.79 0.332 8.86 0.398 8.84 0.380
70 8.89 8.92 0.029 8.83 0.063 8.89 0.001
71 8.70 8.93 0.227 8.92 0.216 8.70 0.000
72 8.89 8.97 0.082 8.91 0.016 8.71 0.178
73 8.44 8.61 0.165 8.70 0.264 8.46 0.020
74 8.74 8.40 0.343 8.57 0.166 8.48 0.256
75 8.77 8.07 0.697 8.12 0.653 8.37 0.398
76 8.59 8.12 0.472 8.26 0.329 8.45 0.140
77 8.89 8.42 0.468 8.48 0.413 8.67 0.218
78 8.11 8.06 0.052 8.32 0.206 8.11 0.002
79 8.12 8.49 0.372 8.81 0.690 8.43 0.308
80 8.04 7.70 0.344 8.00 0.044 8.04 0.003
81 8.00 8.19 0.190 8.48 0.484 8.26 0.262
82 7.08 7.72 0.640 7.74 0.661 7.70 0.616
83 7.27 7.51 0.237 7.49 0.218 7.53 0.262
84 7.21 7.56 0.354 7.36 0.147 7.47 0.263
85 7.27 8.05 0.779 7.83 0.562 7.94 0.674
86 7.29 7.30 0.008 7.39 0.097 7.29 0.001
87 7.06 7.14 0.077 6.85 0.206 7.12 0.062
88 7.77 8.13 0.357 7.80 0.027 7.98 0.210
89 7.23 7.81 0.579 7.48 0.248 7.76 0.534
90 8.08 7.94 0.144 7.98 0.096 8.08 0.005
91 7.80 7.68 0.119 7.73 0.067 7.80 0.003
92 8.09 7.48 0.606 7.48 0.611 7.56 0.527
93 7.92 8.05 0.128 8.20 0.281 8.12 0.202
94 7.21 7.72 0.510 7.80 0.589 7.76 0.553
95 7.74 7.74 0.002 7.75 0.010 7.73 0.013
96 8.40 8.09 0.309 8.36 0.043 8.08 0.325
97 7.42 7.68 0.257 7.69 0.274 7.79 0.371
98 7.49 7.49 0.003 7.44 0.049 7.57 0.080
99 7.32 7.60 0.283 7.46 0.139 7.57 0.248
100 7.96 7.65 0.313 7.58 0.381 7.61 0.353
101 7.92 7.36 0.565 7.28 0.640 7.35 0.566
102 7.48 8.00 0.518 8.09 0.610 8.08 0.604
103 7.21 7.41 0.203 7.33 0.119 7.50 0.294
104 8.21 7.76 0.446 7.87 0.338 7.89 0.320
105 7.57 7.53 0.043 7.54 0.028 7.58 0.007
106 7.72 7.63 0.089 7.48 0.242 7.72 0.003
107 7.82 7.74 0.084 7.75 0.066 7.79 0.027
108 7.89 7.72 0.168 7.52 0.371 7.83 0.061
109 7.54 7.45 0.090 7.35 0.186 7.54 0.002
110 8.77 8.37 0.399 8.46 0.311 8.32 0.451
111 8.21 8.22 0.007 8.13 0.084 8.24 0.029
112 8.39 7.98 0.413 8.12 0.265 7.93 0.459
113 8.57 8.68 0.106 8.73 0.159 8.57 0.004
114 8.05 8.38 0.333 8.53 0.476 8.38 0.333
115 8.80 9.00 0.197 8.81 0.010 8.88 0.078
116 8.68 9.30 0.624 9.21 0.528 9.26 0.584
117 9.08 9.24 0.160 9.26 0.178 9.18 0.104
118 8.82 8.98 0.157 9.04 0.225 8.97 0.145
119 8.57 8.92 0.352 9.01 0.443 8.84 0.272
120 8.57 8.89 0.322 8.90 0.333 8.86 0.288
121 8.20 8.91 0.710 8.92 0.723 8.89 0.687
122 9.15 9.13 0.018 9.21 0.058 9.12 0.028
123 8.96 9.12 0.162 9.15 0.192 9.07 0.106
124 8.74 8.85 0.106 8.87 0.127 8.81 0.068
125 9.29 8.88 0.412 8.88 0.411 8.88 0.408
126 9.39 9.13 0.260 9.11 0.280 9.25 0.142
127 9.14 8.93 0.215 8.91 0.228 8.97 0.168
128 9.38 8.87 0.513 8.97 0.408 9.02 0.357
129 9.16 8.67 0.490 8.70 0.457 8.82 0.340
130 9.01 9.14 0.129 9.24 0.230 9.01 0.005
131 9.12 9.17 0.049 9.22 0.096 9.13 0.005
132 9.00 9.07 0.070 8.83 0.166 9.08 0.075
133 9.34 9.64 0.303 9.07 0.271 9.34 0.003
134 9.11 9.17 0.065 9.28 0.168 9.08 0.030
135 9.38 9.13 0.246 9.07 0.314 9.02 0.363
136 9.09 9.68 0.592 9.08 0.013 9.33 0.244
137 9.44 9.03 0.410 9.12 0.323 9.00 0.437
138 9.05 8.92 0.135 9.00 0.053 8.93 0.124
139 8.41 8.98 0.566 8.66 0.247 8.90 0.495
140 8.89 8.68 0.213 8.65 0.241 8.74 0.153
141 8.19 8.58 0.392 8.55 0.362 8.74 0.553
142 9.07 9.32 0.248 9.08 0.011 9.07 0.001
143 10.44 9.38 1.062 9.35 1.086 9.35 1.088
144 9.30 8.89 0.406 9.08 0.225 9.03 0.269
145 7.15 7.86 0.707 7.54 0.385 7.75 0.604
146 8.28 8.50 0.218 8.57 0.290 8.43 0.148
147 8.00 8.34 0.337 8.17 0.166 8.26 0.257
148 8.92 8.88 0.035 8.91 0.014 8.92 0.004
149 8.12 8.73 0.609 8.65 0.535 8.70 0.575
150 7.96 8.27 0.313 8.50 0.537 8.37 0.409
151 7.92 8.60 0.678 8.51 0.592 8.71 0.792
152 7.72 8.67 0.950 8.94 1.221 8.71 0.994
153 8.52 8.42 0.101 8.72 0.199 8.52 0.001
154 8.64 8.70 0.057 8.70 0.061 8.64 0.005
155 8.30 8.69 0.386 8.96 0.664 8.67 0.365
156 8.68 8.57 0.108 8.80 0.122 8.58 0.101
Test set
157 8.85 8.73 0.117 8.71 0.139 8.82 0.031
158 8.37 8.43 0.064 8.63 0.257 8.36 0.006
159 8.36 8.77 0.411 8.88 0.519 9.00 0.636
160 8.82 8.59 0.226 8.80 0.020 8.88 0.061
161 8.32 8.78 0.457 8.82 0.504 8.97 0.655
162 8.32 8.38 0.065 8.23 0.094 8.16 0.163
163 9.19 8.78 0.405 9.03 0.163 8.83 0.359
164 7.17 8.49 1.316 8.42 1.249 8.40 1.225
165 9.29 8.64 0.652 8.75 0.539 8.66 0.627
166 9.09 8.93 0.158 9.05 0.038 9.14 0.051
167 9.80 9.75 0.051 9.43 0.375 9.56 0.236
168 9.10 9.11 0.009 8.82 0.279 9.11 0.013
169 7.85 8.85 0.997 8.52 0.670 8.85 0.998
170 8.92 8.64 0.284 8.88 0.042 8.73 0.186
171 7.89 7.56 0.326 7.70 0.192 7.58 0.312
172 7.23 7.51 0.284 7.42 0.190 7.63 0.401
173 7.15 7.74 0.595 7.80 0.647 7.74 0.595
174 7.72 7.68 0.037 7.54 0.176 7.72 0.003
175 7.89 7.68 0.212 7.64 0.248 7.69 0.203
176 7.70 7.68 0.018 7.67 0.033 7.65 0.054
177 7.89 8.44 0.549 9.02 1.131 8.22 0.327
178 8.12 7.84 0.280 7.98 0.135 7.93 0.187
179 7.42 7.70 0.285 7.66 0.244 7.80 0.383
180 7.09 7.98 0.888 7.86 0.770 7.85 0.764
181 9.36 9.00 0.364 9.08 0.280 8.98 0.379
182 9.31 9.59 0.277 9.18 0.126 9.34 0.029
183 8.21 9.05 0.841 8.83 0.625 8.90 0.692
184 9.17 9.05 0.117 9.05 0.120 9.22 0.051
185 9.38 8.92 0.458 8.89 0.493 9.06 0.316
186 8.89 9.23 0.335 9.25 0.355 9.14 0.250
187 8.70 9.05 0.349 8.91 0.207 9.10 0.401
188 9.14 9.31 0.171 9.30 0.161 9.34 0.204
189 8.72 8.71 0.006 8.72 0.001 8.55 0.168
190 8.96 8.88 0.076 9.23 0.270 8.83 0.132
191 8.89 8.68 0.209 8.82 0.071 8.68 0.211
192 8.68 8.50 0.181 8.66 0.017 8.54 0.144