Table 6. Virtual screening performance of our new method 2SBR-SVM and that of our previously used method Combi-SVM in scanning 168,016 MDDR compounds and 657,736 ChEMBLdb compounds, and 13.56 million Pubchem compounds.
| Dopamine receptor subtype | Method | Number and Percent of the 13.56M PubChem Compounds Identified as subtype selective ligands | Number and Percent of the 168,016 MDDR Compounds Identified as subtype selective ligands | Number and Percent of the 657,736 ChemBLdb Compounds Identified as subtype selective ligands |
| D1 | SVM (Single Label) | 6798(0.0501%) | 463(0.28%) | 1034(0.16%) |
| Combi-SVM | 4948(0.0365%) | 383(0.23%) | 755(0.11%) | |
| 2SBR-SVM | 650(0.0048%) | 140(0.08%) | 355(0.05%) | |
| D2 | SVM (Single Label) | 17786(0.1312%) | 1105(0.66%) | 3208(0.49%) |
| Combi-SVM | 10080(0.0743%) | 712(0.42%) | 2023(0.31%) | |
| 2SBR-SVM | 1132(0.0083%) | 108(0.06%) | 686(0.10%) | |
| D3 | SVM (Single Label) | 19813(0.1461%) | 1149(0.68%) | 3057(0.46%) |
| Combi-SVM | 6055(0.0447%) | 679(0.40%) | 1894(0.29%) | |
| 2SBR-SVM | 1498(0.0110%) | 156(0.09%) | 687(0.10%) | |
| D4 | SVM (Single Label) | 21444(0.1581%) | 1160(0.69%) | 3489(0.53%) |
| Combi-SVM | 9186(0.0677%) | 790(0.47%) | 2579(0.39%) | |
| 2SBR-SVM | 1961(0.0145%) | 134(0.08%) | 907(0.14%) |
For comparison, the results of single label SVM, which identify putative subtype binding ligands regardless of their possible binding to another subtype, are also included.