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The training and testing sets of active molecules were used separately for decoy calculation, using the DUDE (Database of Useful Decoys: Enhanced) package, generating approximately 50 decoys per active molecule ( 2.2.2 Clustering of molecular descriptors for decoys from the training library A calculation of molecular descriptors was performed using RDKit for the decoys from the training library (RDKit: Open-source cheminformatics) (Landrum, 1997)

doi: 10.1016/j.bbrc.2008.05.183

10.1002/jcph.1355 J

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