Table 5 RMSE of models developed with filtering of outliers
| Â | No filtering | 0.001 (NÂ =Â 1414)a | 0.01 (NÂ =Â 4727) | 0.1 (NÂ =Â 21,928) |
|---|---|---|---|---|
PATENTS | ||||
 CDK | 38.9 (36.2) | 38.9 (36.1) | 38.8 (36.1) | 38.9 (36.1) |
 Isida Fragmentor | 38.5 (35.5) | 38.4 (35.4) | 38.3 (35.2) | 38.2 (35.2) |
 ChemAxon | 40.1 (37.1) | 40 (37.1) | 40.1 (37.1) | 40.1 (37.2) |
 QNPR | 39.7 (36.6) | 39.7 (36.3) | 39.4 (36) | 39.2 (35.9) |
 E-state | 38.3 (35.6) | 38.1 (35.6) | 38.1 (35.5) | 38.0 (35.5) |
 Consensus | 36.3 (33.3) | 36.2 (33.3) | 36.3 (33.2) | 36.4 (33.5) |
COMBINED | ||||
 CDK | 51.6 (35.6) | 51.3 (35.5) | 50.8 (35.5) | 49.9 (35.4) |
 Isida Fragmentor | 47.6 (35.9) | 47.5 (35.6) | 47.2 (35.3) | 47.3 (35.4) |
 ChemAxon | 49.7 (36.5) | 49.6 (36.5) | 49.5 (36.4) | 49 (36.5) |
 QNPR | 50.2 (38.1) | 50.5 (37.8) | 49.9 (37.7) | 49.5 (37.6) |
 E-state | 45.9 (35.4) | 46.1 (35.4) | 45.8 (35.3) | 45.8 (35.2) |
 Consensus | 46.5 (33.4) | 46.3 (33.4) | 46.2 (33.3) | 46.1 (33.4) |