ligands Code | QSAR set | Activity | Pred activity | residual |
F45 | training | 4.638 | 4.529 | −0.110 |
F46 | training | 4.538 | 4.420 | −0.117 |
F47 | training | 4.201 | 4.420 | 0.220 |
F49 | training | 4.538 | 4.481 | −0.056 |
F50 | training | 4.569 | 4.478 | −0.090 |
F57 | training | 4.194 | 4.152 | −0.042 |
F58 | training | 4.268 | 4.164 | −0.104 |
F59 | training | 4.180 | 4.154 | −0.027 |
F60 | training | 4.066 | 4.148 | 0.083 |
F61 | training | 4.114 | 4.163 | 0.050 |
F62 | training | 4.071 | 4.156 | 0.085 |
F63 | training | 4.921 | 4.952 | 0.031 |
F64 | training | 4.959 | 4.962 | 0.003 |
F66 | training | 4.180 | 4.283 | 0.103 |
F67 | training | 4.143 | 4.231 | 0.089 |
F68 | training | 4.301 | 4.362 | 0.061 |
F69 | training | 4.086 | 4.138 | 0.052 |
F70 | training | 4.553 | 4.296 | −0.256 |
F72 | training | 4.022 | 4.257 | 0.235 |
F74 | training | 4.187 | 4.157 | −0.030 |
F1 | training | 3.921 | 4.031 | 0.110 |
F2 | training | 3.947 | 3.931 | −0.016 |
F3 | training | 3.921 | 3.940 | 0.019 |
F4 | training | 3.987 | 3.994 | 0.007 |
F5 | training | 3.979 | 3.977 | −0.002 |
F6 | training | 4.125 | 4.181 | 0.056 |
F7 | training | 4.229 | 4.150 | −0.079 |
F8 | training | 4.041 | 4.041 | 0.000 |
F9 | training | 3.987 | 3.995 | 0.008 |
F10 | training | 4.252 | 4.203 | −0.049 |
F11 | training | 4.091 | 4.085 | −0.006 |
F13 | training | 3.975 | 3.900 | −0.075 |
F14 | training | 3.914 | 4.008 | 0.094 |
F15 | training | 3.951 | 3.947 | −0.004 |
F16 | training | 3.987 | 4.005 | 0.018 |
F17 | training | 3.951 | 3.974 | 0.023 |
F18 | training | 3.900 | 3.965 | 0.065 |
F19 | training | 3.665 | 3.571 | −0.094 |
F21 | training | 3.896 | 3.888 | −0.008 |
F22 | training | 3.917 | 3.924 | 0.007 |
F23 | training | 4.036 | 3.957 | −0.080 |
F24 | training | 3.959 | 3.973 | 0.015 |
F25 | training | 3.903 | 3.998 | 0.095 |
F27 | training | 3.962 | 3.951 | −0.011 |
F29 | training | 3.959 | 3.941 | −0.018 |
F30 | training | 3.924 | 3.930 | 0.006 |
F31 | training | 3.987 | 3.899 | −0.088 |
F32 | training | 3.991 | 4.025 | 0.033 |
F33 | training | 4.027 | 4.014 | −0.013 |
F34 | training | 4.268 | 4.220 | −0.047 |
F35 | training | 4.032 | 4.039 | 0.007 |
F36 | training | 4.187 | 4.183 | −0.004 |
F38 | training | 4.387 | 4.354 | −0.033 |
F39 | training | 4.292 | 4.280 | −0.012 |
F40 | training | 4.409 | 4.356 | −0.052 |
F41 | training | 4.420 | 4.370 | −0.050 |
F43 | test | 4.495 | 4.376 | −0.119 |
F44 | test | 4.310 | 4.420 | 0.110 |
F48 | test | 4.481 | 4.403 | −0.078 |
F51 | test | 4.337 | 4.422 | 0.085 |
F52 | test | 4.174 | 4.186 | 0.012 |
F53 | test | 4.155 | 4.103 | −0.052 |
F54 | test | 4.000 | 4.134 | 0.134 |
F55 | test | 4.187 | 4.157 | −0.030 |
F56 | test | 4.114 | 4.155 | 0.042 |
F65 | test | 4.886 | 4.840 | −0.046 |
F71 | test | 4.420 | 4.249 | −0.171 |
F73 | test | 4.143 | 4.194 | 0.051 |
F12 | test | 4.041 | 4.080 | 0.039 |
F20 | test | 3.955 | 3.906 | −0.049 |
F26 | test | 4.027 | 4.028 | 0.002 |
F28 | test | 3.943 | 4.035 | 0.092 |
F37 | test | 4.071 | 3.946 | −0.125 |
F42 | test | 4.215 | 4.195 | −0.020 |