Fig. 4. (a–c) The structure and binding pose of compound 5, a known noncovalent inhibitor of SARS-CoV-2 Mpro. (a) The binding pose of compound 5 inside Mpro. (b) The topological structure of compound 5; the part of the molecule colored in blue is used as a seed structure. (c) Key interaction between Mpro and compound 5. (d) The cumulative number of generated samples with smina score < −9 kcal mol−1 as a function of the number of MCTS steps performed: blue line, the median value across successful runs; light blue areas, the 10–90th and 25–75th percentiles. (e) The distributions of scaffolds generated from the first run (red), the 2nd to 32nd runs (dark blue), and the 33rd to 64th runs (light blue). (f) The distribution of the smina score, QED, and SAscore of the molecules generated with DeepLigBuilder. (g) Several important structural features of compound 5. (h) The distribution of hydrophobic groups of the generated molecules. (i) The distribution of hydrogen bond acceptors of the generated molecules.
