QSPR modeling of complex stability by correlation weighing of the topological and chemical invariants of molecular graphs

The concept of modeling of the complex stability based on optimization of the correlation weights of the nearest neighborhood codes (NNC), the hydrogen bond index (HBI), and the cyclicity code (CC) is described. The NNC is a local topochemical invariant of a vertex of the molecular graph whose numerical value is a function of the total number and the composition of vertices adjacent to the given vertex. The HBI is a global "chemical" invariant of the molecular graph calculated from the number of oxygen and nitrogen atoms. The CC is a global topological invariant of the graph equal to the number of rings present in the ligand structure. The statistical characteristics of the best model of the stability constants of the complexes are as follows: n = 75, r = 0.9738, s = 0.457, F = 1337 (training sample); n = 75, r = 0.9795, s = 0.461, F = 1724 (test sample).