Journal Article Canterakis-Zernike moments EC 3.4.23.- Fukui functions HIV Protease HIV Protease Inhibitors Ligands Research Support, Non-U.S. Gov't biological systems chiral‐at‐metal coordination compounds crystallography decision trees electron density expansion ligand-protein interactions metal complexes molecular fingerprints molecular pattern recognition p16 protease, Human immunodeficiency virus 1 polypeptides reactivity quantum molecular similarity semiempirical methods