LAUSR

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