Fig. 5. (a) Examples of DeepLigBuilder generated scaffolds. (b) Analysis of three promising compounds generated. The first column: topological structures of generated molecules. The second column: molecular properties (QED, SAscore) and predicted binding affinity. The third column: interactions between the generated molecules and the protein. The last column: comparison between the locally minimized (dark grey) and globally minimized poses (light grey) of the generated molecules, as well as the binding pose of compound 5 (blue).
