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. 2022 Aug 10;23(16):8898. doi: 10.3390/ijms23168898

Table 4.

Experimental, predicted, and residual values of pIC50 for the G1 and G2 groups.

2D-QSAR 4D-QSAR
Complete Set Model Cluster Model Complete Set Model Cluster Model
No. pIC50 exp pIC50 pred Residue Group pIC50 pred Residue pIC50 pred Residue pIC50 pred Residue
1 5.138 5.184 0.046 G1 5.187 0.049 5.066 −0.071 5.21 0.072
2 4.913 4.911 −0.002 - 1 - 1 - 1 4.9239 0.011 - 1 - 1
3 5.133 4.962 −0.171 G1 5.061 −0.072 5.178 0.045 5.171 0.039
4 5.478 5.312 −0.165 G1 5.433 −0.044 5.099 −0.379 5.229 −0.249
5 4.922 4.955 0.033 G1 4.995 0.073 4.848 −0.073 4.893 −0.028
6 5.29 5.017 −0.273 G1 5.173 −0.116 5.257 −0.033 5.155 −0.135
7 5.428 5.231 −0.197 G1 5.385 −0.043 5.118 −0.309 5.462 0.035
8 4.984 5.103 0.119 G1 4.993 0.009 5.194 0.211 5.064 0.081
9 5.387 5.47 0.082 G1 5.388 −0.001 5.111 −0.276 5.293 −0.094
10 4.955 4.904 −0.051 G1 5.098 0.143 4.990 0.035 4.882 −0.073
11 5.397 5.467 0.07 G1 5.554 0.157 5.214 −0.183 5.349 −0.047
12 5.188 5.232 0.043 G1 5.282 0.093 5.056 −0.132 5.084 −0.104
13 4.289 4.848 0.559 G1 4.369 0.080 4.747 0.459 4.359 0.071
14 5.293 5.158 −0.135 G1 5.345 0.052 4.959 −0.334 5.205 −0.088
15 5.088 4.848 −0.24 G1 4.807 −0.281 5.271 0.184 5.013 −0.075
16 5.248 4.848 −0.4 G1 5.104 0.144 5.081 −0.167 5.442 0.195
17 4.97 5.007 0.037 G1 4.97 0.000 5.095 0.125 4.919 −0.051
18 4.931 5.141 0.209 G1 4.994 0.062 5.196 0.266 5.238 0.308
19 5.313 5.333 0.019 G1 5.235 −0.079 5.055 −0.258 5.515 0.202
20 5.193 5.062 −0.132 G1 5.126 −0.067 5.245 0.052 5.168 −0.024
21 5.221 5.333 0.112 G1 5.245 0.024 5.138 −0.083 5.309 0.089
22 5.455 5.543 0.088 G1 5.493 0.038 4.993 −0.462 5.306 −0.148
23 5.602 5.53 −0.072 G1 5.493 −0.109 5.358 −0.244 5.382 −0.219
24 5.314 5.185 −0.13 G1 5.264 −0.050 4.918 −0.396 5.294 −0.019
25 5.137 4.902 −0.235 G1 5.182 0.044 5.123 −0.013 5.133 −0.004
26 4.658 4.86 0.202 G1 4.716 0.058 4.921 0.264 4.924 0.266
27 5.545 5.152 −0.393 G1 5.47 −0.075 5.565 0.02 5.551 0.007
28 4.587 4.882 0.295 G1 4.651 0.064 4.468 −0.119 4.583 −0.004
29 5.033 4.812 −0.221 G2 4.856 −0.177 4.631 −0.402 4.92 −0.113
30 5.115 4.982 −0.133 G2 5.146 0.031 4.831 −0.284 4.786 −0.329
31 5.084 5.094 0.01 G2 5.12 0.036 5.135 0.051 5.040 −0.044
32 4.592 4.785 0.193 G2 4.841 0.249 4.699 0.108 4.695 0.104
33 5.081 4.982 −0.099 G2 5.112 0.031 5.193 0.113 5.020 −0.06
34 4.976 4.785 −0.192 G2 4.907 −0.069 5.18 0.204 4.965 −0.011
35 5.096 5.074 −0.022 G2 5.269 0.173 5.076 −0.02 5.042 −0.053
36 4.932 4.883 −0.049 G2 4.891 −0.041 5.188 0.257 5.105 0.173
37 5.135 4.857 −0.278 G2 4.87 −0.265 5.116 −0.019 5.090 −0.045
38 4.981 4.992 0.011 G2 4.926 −0.055 5.329 0.348 5.133 0.153
39 4.598 4.758 0.16 - 1 - 1 - 1 4.5562 −0.042 - 1 - 1
40 4.279 4.373 0.094 G2 4.283 0.004 4.802 0.523 4.289 0.011
41 4.426 4.35 −0.076 G2 4.34 −0.086 4.523 0.097 4.912 0.487
42 5.11 5.137 0.027 G2 5.163 0.053 4.873 −0.237 5.013 −0.097
43 4.755 4.909 0.155 G2 4.644 −0.110 5.055 0.3 4.781 0.027
44 4.723 4.83 0.107 G2 4.595 −0.128 4.831 0.109 5.009 0.287
45 4.358 4.736 0.378 G2 4.602 0.244 5.010 0.653 4.589 0.232
46 4.985 5.014 0.03 G2 4.974 −0.011 4.949 −0.035 4.886 −0.099
47 4.988 5.373 0.385 G2 5.186 0.198 4.937 −0.05 4.944 −0.043
48 4.663 4.874 0.212 G2 4.868 0.205 4.912 0.25 4.882 0.22
49 4.744 4.925 0.181 G2 4.728 −0.016 4.826 0.082 4.795 0.051
50 4.92 5.028 0.108 G2 4.893 −0.027 5.075 0.155 4.838 −0.082
51 5.049 5.05 0.001 G2 5.092 0.043 5.108 0.059 5.063 0.015
52 4.687 4.753 0.067 G2 4.828 0.141 4.895 0.209 4.854 0.168
53 4.445 4.608 0.164 G2 4.456 0.011 4.948 0.504 4.764 0.319
54 5.41 4.933 −0.477 G2 5.297 −0.113 5.412 0.002 5.518 0.109
55 5.068 4.916 −0.152 G2 5.07 0.002 4.870 −0.197 5.149 0.082
56 4.94 4.925 −0.015 G2 4.978 0.038 4.860 −0.079 4.846 −0.093
57 5.623 5.444 −0.18 G2 5.455 −0.168 5.477 −0.145 5.596 −0.027
58 5.008 4.874 −0.134 G2 4.908 −0.100 4.992 −0.016 4.96 −0.044
59 5.072 5.094 0.022 G2 4.871 −0.201 4.875 −0.196 4.856 −0.215
60 5.137 5.193 0.055 G2 5.219 0.081 4.900 −0.237 4.911 −0.226
61 5.291 5.269 −0.022 G2 5.299 0.008 5.069 −0.222 4.945 −0.345
62 5.07 4.875 −0.196 G2 5.115 0.045 5.027 −0.043 4.978 −0.092
63 4.747 4.886 0.139 G2 4.741 −0.007 4.917 0.17 4.953 0.207
64 5.16 5.12 −0.04 G2 5.077 −0.083 5.048 −0.112 5.043 −0.116

- 1 Structural outlier.