Graph of atomic orbitals

Toropov AA, Benfenati E (2007) Optimisation of correlation weights of SMILES invariants for modelling oral quad toxicity. Eur J Med Chem 42(5) 606-613 Toropov AA, Benfenati E (2006) QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg Med Chem Lett 16(7) 1941-1943... 

Toropov A, Toropova A (2004) Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals Application to model of normal boiling points of haloalkanes. J. Mol. Struct. (Theochem) 711 173-183. 

Toropov AA, Toropova AP, Gutman I (2005b) Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals. Croat. Chem. Acta 78 503-509. 

I. Gutman et al., The graph of atomic orbitals and its basic properties. 1. Wiener index. MATCH Commun. Math. Comput. Chem. 53, 215-224 (2005)... 

A.P. Toropova et al., QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals. Chem. Phys. Lett. 428, 183-186 (2006)... 

A.A. Toropov et al., An application of graphs of atomic orbitals for QSAR modeling the toxicity of metal oxides. Chemosphere, 2009 (submitted)... 

Note that —> graph of atomic orbitals (GAO) is another representation of molecules that accounts for atom orbitals. 

This is a local vertex invariant derived both from the H-JiUed molecular graph and the —> Graph of Atomic Orbitals and defined to distinguish the different atom types in the framework of the OCWLI approach [Toropov and Toropova, 2002a Toropov, Nesterov ef al., 2003a]. From the H-filled molecular graph, it is calculated as... 

The Nearest Neighboring Code of the ith vertex in the Graph of Atomic Orbitals is calculated as [Toropov and Toropova, 2004] ... 

This approach can be applied both to hydrogen-filled molecular graph and —> Graph of Atomic Orbitals (GAO). In the first case, types of vertices are the different chemical elements, while in the GAO, types of vertices are the types of atomic orbitals. 

Perez Gonzalez, M., Toropov, A.A., Duchowicz, P.R. and Castro, E.A. (2004) QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals. Molecules, 9, 1019-1033. 

Toropoy A.A., Gutman, I. and Furtula, B. (2005) Graph of atomic orbitals and molecular structure descriptors based on it. J. Serb. Chem. Soc., 70, 669-674. 

Toropov, A.A. and Toropova, A.P. (2003) QSPR modeling of alkanes properties based on graph of atomic orbitals./. Mol. Struct. (Theochem),6i7,1-10. 

Membrane Interaction QSAR analysis, weighted matrices, 4D-Molecular Similarity Analysis, cell-based methods. Graph of Atomic Orbitals, 3D-VAIF descriptors, and TAE descriptor methodology. 

The graph of atomic orbitals (GAO) [16-22] also can be used as a basis for the optimal descriptors. The basic idea of the representation of the molecular stmcture by considering configuration of chemical elements is presented in the Table 12.1. 

Table 12.1 Groups of atomic orbitals, for some chemical elements, used in constructing the graph of atomic orbitals...

Fig. 12.1 Example of the representation of Acetoin (CAS 513-86-0 and SMILES = O = C(C)C (0)C ) by means of (i) hydrogen suppressed graph and (ii) Graph of atomic orbitals...

Toropova, A.P., Toropov, A.A., Rasulev, B.F., et al. (2012). QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES. Struct Chem 23, 1873-1878. 

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