QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

The previously proposed optimization of correlation weights (OCW) of local invariants is applied for modeling the stability constants of 40 complexes of biometals (Mg2+, Ca2+, Mn2+, Ni2+, Cu2+, Zn2+, and Co2+) with adenosine mono-, di-, acid triphosphates. This optimization uses molecular graphs (MG ), whose vertices are atoms and atomic orbital graphs (AOG) whose vertices are atomic orbitals (1s, 2s, 2p, and others). It was established that (1) t he AOG-based models are more accurate than those based on MG and that (2) t he models obtained by OCW of the Morgan degrees of vertices of MG/AOG are m ore accurate than those based on normal degrees of vertices. The statistica l characteristics of the best model (OCW of the first-order Morgan degrees of AOG) are n = 20, r = 0.9855, s = 0.282, and F = 608 (learning sample) an d tl = 20, 1 = 0.9947, s = 0.196, and F = 1691(control sample).