Molecular structures application

Sabljia, A., On the prediction of soil sorption coefficients of organic pollutants from molecular structure application of molecular topology model, Environ. Sci. Technol., 21, 358-366, 1987. 

Moreau, G. and Broto, P. Autocorrelation of Molecular Structures Application to SAR studies. Nouv. J. Chim., 1980,4,757-764. 

Sabljic, A. (1987). On the Prediction of Soil Sorption Coefficients of Organic Pollutants from Molecular Structures Application of Molecular Connectivity Model. Environ.Sci. Technol, 21, 358-366. 

G Moreau, P Broto. Autocorrelation of molecular structures application to SAR studies. Nouv J Chim 4 757-764, 1980. 

In our opinion, each theoretical method has its strengths and its weaknesses. A universal method does not exist and may be beyond reach. The problem faced by scientists—prediction of reliable log P values, use of li-pophilicity to understand molecular structure, application of lipophilicity parameters in QSAR and drug design—should guide their choice of the most suitable theoretical approach. Our own experience suggests the following procedure. 

With the success of the non-negativity criterion in ensuring the determination of an appropriate background line, it was possible to make molecular structure applications that gave good estimates of the root mean square amplitudes of vibration between pairs of atoms as well as rather accurate geometries and interatomic distances. 

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