A Appendix

A.1 Additional experimental results We further introduce our additional experiments in this section. Standard deviation is given in brackets. Significance analysis of the results presented in Figure 5 in the main text. We compared the models' performances in terms of hit The result is shown in Table 4. From the Notably, the comparison with FREED(PE) results in a p-value of 0.0066, even below the Fragments from known active compounds. In Figure 1, active fragments-generated molecules show higher docking scores than random fragments-generated molecules.