Additional file 7: Table S10. Weighted burden number descriptor values (PCAD) of FDA approved drugs and that of PubChem molecules which were enlisted in Table 3.
This is a dataset generated via VEGAZZ and DFT calculations for 58 aromatic amines and nitroaromatics, accounting for both procarcinogens and activated metabolites. Conceptual DFT energies were calcul
A comprehensive set of molecular descriptors was calculated using AlvaDesc, including physicochemical, topological, geometrical, and surface-related parameters.