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Composition of training and test sets used in the experiments
| 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 |
