Fig. 2. Distributions of TopMT-GAN generated molecules for 3C-L protease. (a1 and a2) Vina docking score distributions for scaffold-hopping and pocket-mapping modes. (b1 and b2) Scatter plots of QED versus docking scores for scaffold-hopping and pocket-mapping modes. (c1–c4) NPR space distributions. (c1) For scaffold-hopping, (c2) for pocket-mapping, (c3) for Enamine HTS collection, and (c4) for random PubChem compounds. (d) RDKit generic scaffold of the original ligand from PDB 7d3i (red box) alongside representative examples of generated scaffolds. Top row: scaffold-hopping mode, bottom row: pocket-mapping mode (e) T-map visualization of generated molecules for pocket-mapping mode. Salmon: generated molecules, light blue: drug-bank molecules, light green: known actives.
