Fig. 13
From: Multi-objective de novo drug design with conditional graph generative model
Visualizing the distribution of generated samples for each target. The figure shows the t-SNE visualization of: a molecules form test set of GSK-3\(\beta\) and samples conditioned on JNK3(−), GSK-3\(\beta\)(+), b molecules from test set of GSK-3\(\beta\) and samples conditioned on JNK3(+), GSK-3\(\beta\)(+). c Molecules from test set of JNK3 and samples conditioned on JNK3(+), GSK-3\(\beta\)(−), d molecules from test set of JNK3 and samples conditioned on JNK3(+), GSK-3\(\beta\)(+)