Fig. 14
From: Multi-objective de novo drug design with conditional graph generative model
Samples conditioned on different selectivity conditions. a–c Generated samples under different condition of selectivity (a for dual inhibitors, b for GSK-3\(\beta\) selective inhibitors, and c for JNK3 selective inhibitors); d, e Some recovered actives of JNK3 and GSK-3\(\beta\) respectively. a Generated dual inhibitors. b Generated GSK-3β selective inhibiors. c Generated JNK3 selective inhibiors. d Recovered JNK3 inhibitors. e Recovered GSK-3β inhibitors