The dataset contains 5536 molecular compounds represented by their SMILES code and 1360 molecular descriptors calculated with Mordred. In addition to this data, it contains the respective labels for e
Results from three different linear regression models for protein solubilities, combining the protein net-charge (q) with one of the three descriptors dipole-moment (p), normalized SAP-score (nSAP), o
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
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
Published physicochemical descriptors of molecules that convey aromaticity-related character are reviewed in the context of drug design and discovery. Studies that have employed aromatic descriptors a
