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QSAR modelling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes

被引：17
作者：
Toropov, AA
Benfenati, E
机构：
[1] Res Inst Algorithm Engn, Tashkent 700125, Uzbekistan
[2] Ist Ric Farmacol Mario Negri, Lab Environm Chem & Toxicol, I-20157 Milan, Italy
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 679卷 / 03期
关键词：
QSAR; aldehydes toxicity; optimization of correlation weights of local invariants in labeled hydrogen-filled graphs; nearest neighboring codes;
D O I：
10.1016/j.theochem.2004.04.020
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
By means of the so-called optimization of correlation weights of local invariants (OCWLI) in labeled hydrogen-filled graphs (LHFGs) models of toxicity for 33 aldehydes were constructed. The toxicity endpoint was Tetrahymena pyriformis, a protozoan. The training set included 16 chemicals and the test set 17. As local invariants of the LHFGs we considered extended connectivity values of various orders and nearest neighboring codes (NNC). The best model of toxicity was obtained using the NNC. (C) 2004 Elsevier B.V. All rights reserved.
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收藏
页码：225 / 228
页数：4
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