Fig. 4: The boxplot of top 50 molecules for each model in three targets mean binding energies and drug-likeness properties.
From: A structure-based framework for selective inhibitor design and optimization
a The docking score (\(\downarrow\)) comparison. b The QED (\(\uparrow\)) comparison. c The MW comparison. d The rotatable bonds comparison. e The LogP comparison. f The SAscore (\(\uparrow\)) comparison. Calculation of drug-likeness properties uses molecular structures directly generated by the models. In the gating condition mechanism of CMD-GEN(R1), the docking score is fixed at −13 kcal/mol. For CMD-GEN(R2), the gating conditions include setting SAS to 4, MW to 400, QED to 0.6, LogP to 4, and rotatable bonds to 4.
