Fig. 7
From: LOGICS: Learning optimal generative distribution for designing de novo chemical structures
Generated novel molecules. Generated novel molecules in the 2-D structures from LOGICS. a novel generations from the KOR experiment. b novel generations from the PIK3CA experiment. The generations are selected on conditions: (1) having a Tanimoto similarity less than 0.4 to the nearest neighbor in the data and (2) predicted activity is above the activity threshold defined for each experiment