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Table 1 Probability of recovering known DRD2 active and inactive molecules

From: Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Origin of dataset Probability of generating active molecule (× 10−6) Probability of generating inactive molecule (× 10−6) Active bias (fold change from Prior)
Active DRD2 chemical space relative to training data In All In All In All
Prior 10 (30) 10 (30) 5055 (604) 5957 (495) 0.002 (1) 0.002 (1)
Glide-Agent 11 (32) 63 (84) 422 (125) 917 (175) 0.025 (12.5) 0.069 (40.6)
SVM-Agent 34 (72) 79 (72) 256 (124) 486 (168) 0.130 (64.9) 0.163 (95.7)
  1. The reported probability values are the mean (and standard deviation) across ten samples of 10,000 de novo molecules drawn from the model. The Glide- and SVM-Agent have a similar probability of recovering known active molecules, therefore the SVM-Agent bias towards generating active molecules over inactivate molecules is mostly driven by the lower probability of generating inactive molecules