Abstract

CASTRO, E.A.; TOROPOV, A.A.; TOROPOVA, A.P.  and  MUKHAMEDZHANOVE, D.V.. Qsar Modeling Of Anti-Hiv-1 Activity Of Hept Derivatives: Optimization Of Correlation Weights Of Morgan Extended Connectivity In Graph Of Atomic Orbitals. An. Asoc. Quím. Argent. [online]. 2005, vol.93, n.4-6, pp.109-121. ISSN 0365-0375.

Quantitative Structure - Activity Relationships (QSAR) for Anti-HIV-1 activity of 1-[2- hydroxyethoxy-methyl]-6-(phenylthio) thymine] (HEPT) derivatives have been obtained by optimization of correlation weights of local invariants in Labelled Hydrogen - Filled Graphs (LHFGs) and Graph of Atomic Orbitals (GAOs). The best model is based on correlation weights of Morgan extended connectivity of first order in the GAO. Statistical characteristics of this model are the following: n = 59, R2 = 0.91, s = 0.41, F = 577 (Training Set); n = 20, R2 = 0.91, s = 0.42, F = 183 (Test Set).

        · abstract in Spanish     · text in English     · English ( pdf )