Molecular structure universal descriptors

Li, X. and Gutman, I. (2006) Mathematical Aspects of Randic-Type Molecular Structure Descriptors, University of Kragujevac, Kragujevac, Serbia. 

The connectivity indices and the polarizability parameters, however, relate a solutes solubility directly to its molecular structure, and thus could be more useful in the design and evaluation of new chemicals. A particular drawback of the polarizability parameter used here is that, unlike the LSER descriptors, it is not universally applicable to all solute-solvent interactions. It has to be defined and optimized for each property being studied. The log p descriptor is purely empirical, and does not poru ay any direct mechanistic significance in relation to the solutes molecular structure. Further, since Model 1 is significantly improved by including melting point data, it can be noted that log p alone docs not encode sufficient information relating aqueous solubility. 

X. Li and I. Gutman, Mathematical aspects of Randic-type molecular structure descriptors. Mathematical Chemistry Monographs, MCM-1, University of Kragujevac and Faculty of Science, Kragujevac, Serbia, 2006. 

B. Lucid, S. Nikolid, N. Trinajstid, B. Zhou, and S. Ivanis Turk, Sum-connectivity index, in Novel molecular structure descriptors—Theory and application I, ed. I. Gutman and B. Furtula, University of Kragujevac, Kragujevac, Serbia, 2010, pp. 101-136. 

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MODEL National University of Singapore Software for a non-commercial use that calculates about 4000 molecular descriptors based on 3D structure of a molecule http //jing.cz3.nus.edu.sg/cgi-bin/model/ model.cgi... 

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