Correlation weight local graph invariant

Optimization of Correlation Weights of Local Graph Invariants... [Pg.339]

Toropov AA, Roy K (2004) QSPR modeling of lipid-water partition coefficient by optimization of correlation weights of local graph invariants. J. Chem. Inf. Comput. Sci. 44 179-186. [Pg.350]

Toropov AA, Toropova AP (2002) QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants. Russ. J. Coord. Chem. 28 877-880. [Pg.350]

Krenkel, G., Castro, E.A. and Toropov, A.A. (2001a) Improved molecular descriptors based on the optimization of correlation weights of local graph invariants. Int, J, Mol, Sci, 2, 57-65. [Pg.1096]

Toropov, A.A. and Toropova, A.P. (2001a) Modeling of lipophilicity by means of correlation weighting of local graph invariants. J. Mol. Struct. (Theochemj, 538, 197-199. [Pg.1185]

Toropova, A.P. and Toropov, A.A. (2001) Using of optimization of local graph invariants correlation weights for QSPR simulation of crystal lattice energies. Russ. J. Struct. Chem., 42, 1230-1232. [Pg.1185]

OCWLGI Optimization of correlation weights of local graph invariants pMV Partial molar volume... [Pg.2]

Table 11 Correlation weights of local graph invariants for calculating the DCWhfg (n.NNCG...

Des., 1, 115-133 (2002). QSAR Carcinogenic Study of Methylated Polycyclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distance Matrices and Correlation Weights of Local Graph Invariants. [Pg.397]

Marino, D. J. G., Castro, E. A., Toropov, A. (2006). Improved QSAR modeling of anti-HIV-1 activities by means of the optimized correlation weights of local graphs invariants. Central Eur. J. Chem. 4,135-148. [Pg.559]

Castro EA, Toropov AA, Nesterova AI, Nabiev OM (2004) QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants. CEJC 2 500-523. [Pg.349]

Correlation Weights of the Local Invariants of Molecular Graphs —> variable descriptors... [Pg.173]

By this approach, a family of fiexible molecular descriptors based on different mathematical functions obtained from the molecular graph <5 is defined. The basic idea is to vary the correlation weights CW ofthe different atom-types under consideration, aimed at obtaining an as high as possible correlation coefficient between experimental and calculated values of a selected molecular property. Atom-types are defined using chemical information and local vertex invariants. The general form of the molecular descriptor D in terms of a number of selected atom-types is... [Pg.843]

Mercader, A., Castro, E.A. and Toropoy A.A. (2000) QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs. Chem. Phys. Lett., 330, 612-623. [Pg.1120]