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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