structure–toxicity relationships for aliphatic compounds based on correlation weighting of local graph invariantsstructure-toxicity关系基于相关的脂肪族化合物当地图的不变量的权重.pdf

Int. J. Mol. Sci. 2003, 4, 272-283 International Journal of Molecular Sciences ISSN 1422-0067 © 2003 by MDPI /ijms/ Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants a b b * Andrey A. Toropov , Pablo Duchowicz and Eduardo A. Castro a Vostok Holding Innovation Company, Sadik Azim 4th street, 15, Tashkent 700000, Uzbekistan. b CEQUINOR, Chemistry Department, Faculty of Exact Sciences, La Plata University, C.C. 962, 1900 La Plata, Argentina. * Corresponding author. E-mail:castro@.ar Received: 13 May 2002 / Accepted: 30 October 2002 / Published: 15 April 2003 Abstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition. The relationships were computed on the basis of Labeled Hydrogen- Filled Graphs and correlation weights were obtained by an optimization to render as large as possible correlation coefficients between log(IGC50-1) and descriptors calculated with correlation weights. Morgan extended connectivity indices of zero, first, and second orders, paths of lengths two and three and valence shells of second and th