The self-organizing vector of atom-pairs proportions: use to develop models for melting points

Atom-pairs proportions are the transparent quality of a molecule: if molecule has two atoms oxygen and three nitrogen, atom-pair atom1-atom2 can be expressed as code “atom1-atom2-n1-n2,” indicating different their numbers. These codes for group (nitrogen, oxygen, sulfur, phosphorus, fluorine, chlorine, bromine, well double triple covalent bonds) applied to build up so-called optimal molecular descriptor calculated with special coefficients named correlation weights corresponding pairs. The numerical data on by Monte Carlo technique using CORAL software ( http://www.insilico.eu/coral ). one-variable model melting points 8653 organic compounds is characterized following statistical quality: n=6483, r2=0.6452, RMSE=61.9°C; n=2170, r2=0.7941, RMSE=39.2°C.