QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants.

ChemInform ◽  
2004 ◽  
Vol 35 (17) ◽  
Author(s):  
Andrey A. Toropov ◽  
Kunal Roy
Keyword(s):  
Partition Coefficient ◽  
Graph Invariants ◽  
Water Partition Coefficient ◽  
Qspr Modeling ◽  
Local Graph ◽  
Correlation Weights

scholarly journals QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

2004 ◽  
Vol 2 (3) ◽  
pp. 500-523 ◽  
Author(s):  
Eduardo Castro ◽  
Andrey Toropov ◽  
Alexandra Nesterova ◽  
Ozad Nabiev
Keyword(s):  
Polychlorinated Biphenyls ◽  
Molecular Descriptors ◽  
Aqueous Solubility ◽  
Statistical Characteristics ◽  
Graph Invariants ◽  
Qspr Modeling ◽  
Local Graph ◽  
Global Invariants ◽  
Aqueous Solubilities ◽  
Correlation Weights

AbstractAqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls.

QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants

2004 ◽  
Vol 8 (4) ◽  
pp. 325-330 ◽  
Author(s):  
P.R. Duchowicz ◽  
E.A. Castro ◽  
A.A. Toropov ◽  
I.V. Nesterov ◽  
O.M. Nabiev
Keyword(s):  
Aqueous Solubility ◽  
Graph Invariants ◽  
Qspr Modeling ◽  
Local Graph ◽  
Correlation Weights

QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants

2003 ◽  
Vol 02 (02) ◽  
pp. 139-146 ◽  
Author(s):  
Andrey A. Toropov ◽  
Ozod M. Nabiev ◽  
Pablo Duchowicz ◽  
Eduardo A. Castro ◽  
Francisco Torrens
Keyword(s):  
Path Length ◽  
Dipole Moments ◽  
Valence Shell ◽  
Graph Invariants ◽  
Topological Descriptor ◽  
Qspr Modeling ◽  
Local Invariants ◽  
Local Graph ◽  
Extended Connectivity

Hydrocarbon dipole moments are calculated by means of correlation weighting of local graph invariants within the context of QSPR theory. This sort of flexible topological descriptor is used for several parameters: local invariants of k th vertex in the labeled hydrogen filled graph extended connectivity of zero-, first- and second-orders, number of paths of length 2 at k th vertex and valence shell of the k th vertex. The models predict hydrocarbon dipole moments in a quite sensible way. The best model is that one based upon numbers of path length 2 correlation weighting.

scholarly journals Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

2006 ◽  
Vol 4 (1) ◽  
pp. 135-148 ◽  
Author(s):  
Damián Marino ◽  
Eduardo Castro ◽  
Andrey Toropov
Keyword(s):  
Chemical Elements ◽  
Training Set ◽  
Qsar Modeling ◽  
Graph Invariants ◽  
Monte Carlo Optimization ◽  
Local Graph ◽  
Correlation Weights ◽  
Anti Hiv ◽  
Hiv 1 ◽  
Extended Connectivity

AbstractWe report the results derived from the use of molecular descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase inhibitors. The presence of different chemical elements in the molecular structure of the inhibitors and the Morgan extended connectivity values of zeroth-, first-, and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. We have computed via Monte Carlo optimization procedure the values of CWs which produce the largest possible correlation coefficient between the numerical data on the anti-HIV-1 potencies and those values of the descriptors on the training set. The model of the anti-HIV-1 activity obtained with compounds of training set by means of optimization of correlation weights of chemical elements present together with Morgan extended connectivity of first order makes up a sensible model for a satisfactory prediction of the endpoints of the compounds belonging to the test set.

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