An Optimal Characterization of Structure by Means of several Molecular Connectivity and Complexity Indices

• Autorzy: Marinich J. , Maguna F. , Okulik N. , Castro E. A.
• Języki publikacji: EN

Abstrakty

EN

(Received April 9th, 2001; revised manuscript November 21st, 2001) An improved numerical procedure is presented in order to enhance the possibilities of fitting polynomial equations to predict log P data within the realm of the QSAR/QSPR theory. The use of real exponents instead of restricting to integer ones for the variables in the mathematical equations gives better results and a minor number of independent variables are needed to achieve a given accuracy degree. Some possible future extensions of the method are pointed out.

Słowa kluczowe

EN

QSAR/QSPR theory; lipophilicity; molecular connectivity; topological indices; multiple regression analysis

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 4
• Strony: 589--600
• Opis fizyczny: Bibliogr. 32 poz., rys.

Twórcy

autor

Marinich J.

• Facultad de Agroindustrias, Universidad Nacional del Nordeste, R. S. Pena, Chaco, Argentina

autor

Maguna F.

• Facultad de Agroindustrias, Universidad Nacional del Nordeste, R. S. Pena, Chaco, Argentina

autor

Okulik N.

• Facultad de Agroindustrias, Universidad Nacional del Nordeste, R. S. Pena, Chaco, Argentina

autor

Castro E. A.

• CEQUlNOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C. C. 962, La Plata 1900, Argentina

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