Descriptors (#) | Training seta | Test set | ||
---|---|---|---|---|
MAE (D) | R2/RMSE (D) | MAE (D) | R2/RMSE (D) | |
RDF_Nb (384) | 0.944 | 0.480/1.332 | 0.947 | 0.498/1.344 |
RDF_Pc (384) | 0.890 | 0.512/1.295 | 0.882 | 0.549/1.287 |
PchmDM_Nb (360) | 0.924 | 0.545/1.267 | 0.880 | 0.589/1.250 |
PchmDM_Pc (360) | 0.873 | 0.569/1.240 | 0.931 | 0.566/1.278 |
CDKd (47) | 0.983 | 0.434/1.385 | 0.985 | 0.445/1.402 |
MACCS FPe (166) | 0.790 | 0.579/1.195 | 0.775 | 0.609/1.182 |
PubChem FPe (881) | 0.817 | 0.547/1.238 | 0.801 | 0.584/1.217 |
CDK FPe (1024) | 0.880 | 0.501/1.301 | 0.874 | 0.521/1.305 |