We trained three null models, R(PLEC), RF(descr), and RF(descr, PLEC), which were used along with the baseline scoring functions, namely SQM and Glide, for comparison with our new SQM-ML scoring function, namely model RF(SQM, descr, PLEC). "SQM" denotes the PM6/COSMO energy terms, namely the interaction energy (Eint), the complex's desolvation free energy (P6C_complexE), the protein's desolvation free energy in the holo state (P6C_proteinE_bound), the ligand's desolvation free energy in the bound state (P6C_ligandE_bound), and the lowest molecular PM6/COSMO free energy of all binding poses of the given ligand (P6C_min_ligandE_bound). "descr" denotes the descriptors of class (i) and (iii), as described in the previous section. The ligand 3D shape descriptors of class (ii) were not included in the final model as they lead to disposal of many compounds due to failures during computations. Finally, "PLEC" denotes the PLEC fingerprint compressed by UMAP to 40 dimensions. The evaluation of the models was conducted in a LORO (leave-one-receptor-out) scheme,