Table 3 Composition of training and test sets used in the experiments
From: The influence of the inactives subset generation on the performance of machine learning methods
Protein target | ligands | MDDR activity index | Number of actives/number of inactives | |
|---|---|---|---|---|
Train set | Test set | |||
COX-2 | inhibitors | 78454 | 242/316 | 884/950 |
M1 | agonists | 09249 | 281/315 | 874/950 |
HIV PR | inhibitors | 71523 | 203/350 | 932/1100 |
Metalloproteinase | inhibitors | 78432 | 144/280 | 644/800 |
5-HT1A | agonists | 06235 | 198/340 | 903/1050 |