Three dimensional holographic vector of atomic interaction field (3D-HoVAIF)

A novel molecular structural characterization (MSC) method, three dimensional holographic vector of atomic interaction field (3D-HoVAIF), is proposed in our laboratory, focusing its idea on three points: (a) Atoms are typed for 10 kinds according to their families in periodic table of elements and self hybridization states; (b) Three non-bonded (electrostatic, van der Waals and hydrophobic) factors, directly related to bioactivities, are utilized to express intramolecular potential energies; (c) Based on molecular steric structures, 165 non-bond interaction items calculated are taken as the three-dimensional (3D) structural descriptors of the molecule. Employed to several different quantitative structure–activity relationship (QSAR) studies on 31 steroid benchmarks, 3D-HoVAIF descriptors are proved to be potent in relation with bioactivities, while overcoming many demerits of traditional 3D structural characterization methods.