Table 8.
Mean and standard deviation (in parentheses) measures of F1 score, classification accuracy, precision, recall, MCC and ROC-AUC obtained on the test set at the local surface patch level using the corresponding best SVM model
| Protein complex | Receptor | Bound | F1 score | Accuracy | Precision | Recall | MCC | ROC-AUC |
|---|---|---|---|---|---|---|---|---|
| class | ligand | unbound | ||||||
| A | r | b | 0.272 (0.101) | 0.862 (0.033) | 0.166 (0.073) | 0.917 (0.056) | 0.346 (0.346) | 0.954 (0.019) |
| u | 0.274 (0.121) | 0.876 (0.026) | 0.169 (0.086) | 0.883 (0.084) | 0.341 (0.341) | 0.939 (0.044) | ||
| l | b | 0.093 (0.096) | 0.811 (0.045) | 0.067 (0.071) | 0.182 (0.152) | 0.019 (0.019) | 0.538 (0.154) | |
| u | 0.097 (0.055) | 0.059 (0.030) | 0.052 (0.030) | 0.987 (0.014) | -0.016 (-0.016) | 0.473 (0.053) | ||
| AB | r | b | 0.230 (0.104) | 0.910 (0.023) | 0.161 (0.080) | 0.590 (0.176) | 0.256 (0.256) | 0.890 (0.032) |
| u | 0.228 (0.116) | 0.913 (0.020) | 0.156 (0.073) | 0.546 (0.284) | 0.250 (0.250) | 0.845 (0.112) | ||
| l | b | 0.183 (0.101) | 0.653 (0.170) | 0.112 (0.069) | 0.553 (0.139) | 0.110 (0.110) | 0.655 (0.119) | |
| u | 0.115 (0.083) | 0.246 (0.093) | 0.063 (0.049) | 0.931 (0.086) | 0.071 (0.071) | 0.667 (0.180) | ||
| EI | r | b | 0.156 (0.073) | 0.604 (0.084) | 0.089 (0.044) | 0.770 (0.214) | 0.158 (0.158) | 0.764 (0.130) |
| u | 0.148 (0.070) | 0.645 (0.070) | 0.087 (0.045) | 0.705 (0.243) | 0.146 (0.146) | 0.747 (0.137) | ||
| l | b | 0.253 (0.101) | 0.535 (0.119) | 0.154 (0.068) | 0.793 (0.233) | 0.167 (0.167) | 0.725 (0.177) | |
| u | 0.203 (0.104) | 0.360 (0.095) | 0.118 (0.065) | 0.865 (0.192) | 0.086 (0.086) | 0.673 (0.150) | ||
| ER | r | b | 0.145 (0.077) | 0.733 (0.043) | 0.089 (0.060) | 0.580 (0.186) | 0.136 (0.136) | 0.734 (0.096) |
| u | 0.109 (0.063) | 0.747 (0.055) | 0.065 (0.044) | 0.465 (0.163) | 0.092 (0.092) | 0.663 (0.092) | ||
| l | b | 0.214 (0.151) | 0.494 (0.102) | 0.136 (0.127) | 0.851 (0.145) | 0.167 (0.167) | 0.774 (0.147) | |
| u | 0.137 (0.101) | 0.087 (0.063) | 0.077 (0.062) | 0.998 (0.005) | 0.019 (0.019) | 0.685 (0.144) | ||
| ES | r | b | 0.031 (0.026) | 0.954 (0.020) | 0.086 (0.088) | 0.023 (0.022) | 0.023 (0.023) | 0.712 (0.077) |
| u | 0.121 (0.108) | 0.861 (0.040) | 0.090 (0.087) | 0.281 (0.193) | 0.096 (0.096) | 0.709 (0.153) | ||
| l | b | 0.150 (0.070) | 0.665 (0.057) | 0.087 (0.043) | 0.665 (0.193) | 0.142 (0.142) | 0.703 (0.144) | |
| u | 0.169 (0.110) | 0.636 (0.074) | 0.102 (0.077) | 0.670 (0.163) | 0.148 (0.148) | 0.720 (0.140) | ||
| OG | r | b | 0.184 (0.110) | 0.704 (0.039) | 0.113 (0.072) | 0.552 (0.203) | 0.145 (0.145) | 0.700 (0.078) |
| u | 0.144 (0.114) | 0.805 (0.031) | 0.103 (0.097) | 0.340 (0.253) | 0.100 (0.100) | 0.631 (0.158) | ||
| l | b | 0.127 (0.031) | 0.373 (0.071) | 0.069 (0.017) | 0.927 (0.080) | 0.125 (0.125) | 0.722 (0.069) | |
| u | 0.108 (0.034) | 0.089 (0.028) | 0.058 (0.019) | 0.996 (0.007) | 0.037 (0.037) | 0.653 (0.119) | ||
| OR | r | b | 0.121 (0.079) | 0.662 (0.068) | 0.073 (0.053) | 0.558 (0.203) | 0.093 (0.093) | 0.659 (0.109) |
| u | 0.103 (0.087) | 0.115 (0.047) | 0.057 (0.052) | 0.968 (0.032) | 0.024 (0.024) | 0.626 (0.162) | ||
| l | b | 0.172 (0.099) | 0.269 (0.063) | 0.098 (0.063) | 0.980 (0.026) | 0.120 (0.120) | 0.723 (0.085) | |
| u | 0.190 (0.100) | 0.592 (0.082) | 0.153 (0.171) | 0.593 (0.183) | 0.095 (0.095) | 0.658 (0.119) | ||
| OX | r | b | 0.108 (0.088) | 0.677 (0.081) | 0.063 (0.057) | 0.555 (0.221) | 0.089 (0.089) | 0.665 (0.154) |
| u | 0.081 (0.054) | 0.670 (0.087) | 0.045 (0.032) | 0.490 (0.221) | 0.056 (0.056) | 0.614 (0.146) | ||
| l | b | 0.168 (0.070) | 0.369 (0.094) | 0.095 (0.043) | 0.896 (0.109) | 0.120 (0.120) | 0.720 (0.113) | |
| u | 0.151 (0.066) | 0.352 (0.061) | 0.085 (0.041) | 0.846 (0.092) | 0.077 (0.077) | 0.668 (0.110) |