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

Marinich, J.; Maguna, F.; Okulik, N.; Castro, E. A.

Artykuł - szczegóły

Tytuł artykułu

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

Autorzy

Marinich J. , Maguna F. , Okulik N. , Castro E. A.

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

(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

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.

castro@dalton.quimica.unlp.edu.ar

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

Bibliografia

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BUJ1-0020-0063