Method | AUC-ROC (std) | AUC-PR (std) | Time (sec) |
---|---|---|---|
Enzyme | |||
SIMCOMP | 0.863 (0.016) | 0.303 (0.027) | 413,7 min |
Edit | 0.833 (0.016) | 0.178 (0.004) | 6 |
NLCS | 0.837 (0.014) | 0.228 (0.013) | 4 |
CLCS | 0.834 (0.013) | 0.234 (0.019) | 331 |
SMILES-based substring | 0.752 (0.006) | 0.169 (0.010) | 133 |
SMIfp CBD (34D) | 0.846 (0.009) | 0.199 (0.008) | 1 |
SMIfp Tanimoto (34D) | 0.832 (0.012) | 0.191 (0.012) | 1 |
SMIfp CBD (38D) | 0.852 (0.009) | 0.205 (0.009) | 1 |
SMIfp Tanimoto (38D) | 0.844 (0.012) | 0.201 (0.006) | 1 |
LINGOsim (q =3) | 0.846 (0.013) | 0.290 (0.013) | 3 |
LINGOsim (q =4) | 0.823 (0.010) | 0.294 (0.006) | 3 |
LINGOsim (q =5) | 0.819 (0.015) | 0.264 (0.013) | 3 |
LINGO-based TF | 0.811 (0.017) | 0.259 (0.008) | 19 |
LINGO-based TF-IDF | 0.822 (0.012) | 0.292 (0.031) | 47 |
TF-IDF+SIMCOMP | 0.852 (0.010) | 0.348 (0.017) a | |
LINGOsim+SIMCOMP | 0.852 (0.016) | 0.318 (0.019) a | |
Ion Channels | |||
SIMCOMP | 0.776 (0.012) | 0.224(0.032) | 48,7 min |
Edit | 0.754 (0.013) | 0.199 (0.025) | 1 |
NLCS | 0.753 (0.007) | 0.189 (0.037) | 0,9 |
CLCS | 0.755 (0.018) | 0.185 (0.028) | 47 |
SMILES-based substring | 0.743 (0.004) | 0.197 (0.031) | 21 |
SMIfp CBD (34D) | 0.717 (0.019) | 0.136 (0.036) | 0,3 |
SMIfp Tanimoto (34D) | 0.698 (0.015) | 0.125 (0.022) | 0,3 |
SMIfp CBD (38D) | 0.722 (0.012) | 0.137 (0.024) | 0,3 |
SMIfp Tanimoto (38D) | 0.699 (0.028) | 0.156 (0.028) | 0,4 |
LINGOsim (q =3) | 0.737 (0.015) | 0.192 (0.046) | 0,8 |
LINGOsim (q =4) | 0.737 (0.011) | 0.197 (0.037) | 1 |
LINGOsim (q =5) | 0.727 (0.009) | 0.188 (0.026) | 1 |
LINGO-based TF | 0.738 (0.018) | 0.204 (0.024) | 3 |
LINGO-based TF-IDF | 0.712 (0.014) | 0.178 (0.029) | 7 |
TF-IDF+SIMCOMP | 0.763 (0.010) | 0.234 (0.017) | |
LINGOsim+SIMCOMP | 0.773 (0.012) | 0.229 (0.018) | |
GPCR | |||
SIMCOMP | 0.867 (0.009) | 0.307 (0.018) | 71,2 min |
Edit | 0.844 (0.015) | 0.248 (0.030) | 1 |
NLCS | 0.853 (0.006) | 0.247 (0.013) | 1 |
CLCS | 0.855 (0.014) | 0.279 (0.030) | 52 |
SMILES-based substring | 0.782 (0.019) | 0.205 (0.032) | 21 |
SMIfp CBD (34D) | 0.852 (0.014) | 0.209 (0.018) | 0,3 |
SMIfp Tanimoto (34D) | 0.847 (0.006) | 0.213 (0.016) | 0,3 |
SMIfp Tanimoto (38D) | 0.856 (0.009) | 0.228 (0.015) | 0,3 |
LINGOsim (q =3) | 0.875 (0.003) | 0.317 (0.015) | 1 |
LINGOsim (q =4) | 0.876 (0.004) | 0.333 (0.020) a | 1 |
LINGOsim (q =5) | 0.874 (0.006) a | 0.337 (0.019) a | 1 |
LINGO-based TF | 0.872 (0.004) | 0.335 (0.012) a | 3 |
LINGO-based TF-IDF | 0.871 (0.007) | 0.348 (0.018) a | 9 |
TF-IDF+SIMCOMP | 0.885 (0.006) a | 0.371 (0.017) a | |
LINGOsim+SIMCOMP | 0.879 (0.009) a | 0.335 (0.016) a | |
Nuclear Receptors | |||
SIMCOMP | 0.856 (0.015) | 0.435 (0.008) | 2,9 min |
Edit | 0.828 (0.009) | 0.305 (0.029) | 0,2 |
NLCS | 0.815 (0.018) | 0.302 (0.032) | 0,2 |
CLCS | 0.813 (0.037) | 0.319 (0.039) | 10 |
SMILES-based substring | 0.766 (0.028) | 0.335 (0.035) | 2 |
SMIfp CBD (34D) | 0.809 (0.026) | 0.296 (0.015) | 0,1 |
SMIfp Tanimoto (34D) | 0.784 (0.031) | 0.281 (0.020) | 0,1 |
SMIfp CBD (38D) | 0.815 (0.017) | 0.307 (0.024) | 0,1 |
SMIfp Tanimoto (38D) | 0.787 (0.030) | 0.322 (0.034) | 0,1 |
LINGOsim (q =3) | 0.800 (0.013) | 0.351 (0.036) | 0,2 |
LINGOsim (q =4) | 0.829 (0.013) | 0.414 (0.031) | 0,2 |
LINGOsim (q =5) | 0.834 (0.013) | 0.389 (0.023) | 0,2 |
LINGO-based TF | 0.820 (0.013) | 0.373 (0.035) | 0,4 |
LINGO-based TF-IDF | 0.855 (0.022) | 0.418 (0.016) | 0,8 |
TF-IDF+SIMCOMP | 0.861 (0.008) | 0.436 (0.049) | |
LINGOsim+SIMCOMP | 0.840 (0.015) | 0.399 (0.031) |