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Table 2 Fraction of molecules that are fingerprint analogues to DRD2 active molecules and respective fraction of DRD2 active molecules with analogues

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

Origin of dataset Fraction of molecules that are analogues to DRD2 actives Fraction of DRD2 actives with analogues
DRD2 chemical space relative to training data In All In All
Inactive (in) 0.020 0.089 0.197 0.116
Inactive (all) 0.025 0.102 0.242 0.116
Train 0.020 0.071 0.225 0.109
Random 0.024 0.075 0.313 0.120
Prior 0.021 0.071 0.220 0.110
Glide-Agent 0.051 0.124 0.268 0.105
SVM-Agent 0.179 0.563 0.237 0.102
  1. The SVM-Agent generates more analogues to known actives, however, the Glide-Agent generates analogues to more known actives, demonstrating a greater coverage of known active space