期刊
CHEMOSPHERE
卷 53, 期 8, 页码 945-952出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0045-6535(03)00574-5
关键词
CoMFA; CoMSIA; 3D-QSAR; phenylsulfonyl carboxylate; Photobacterium phosphoreum
From both the comparative molecular field analysis (CoMFA) and the comparative molecular similarity indices analysis (CoMSIA), the paper describes two three-dimensional quantitative structure-activity relationship (3D-QSAR) models for the acute toxicity logEC(50) (15 min-EC50 in mumol l(-1)) of 56 phenylsulfonyl carboxylates on Photobacterium phosphoreum. Two models yield the leave-one-out cross-validated correlation coefficient q(2) values of 0.823 and 0.713, and the conventional correlation coefficient r(2) values of 0.958 and 0.933, respectively. The achievement of higher q(2) and r(2) values of CoMFA model indicates the significance of correlation of steric and electrostatic fields with biological activities. The key features in the CoMFA contour maps are critical to trace the important properties and gain insight into the toxic mechanism of tested compounds. The quality of CoMSIA model is slightly lower than that of CoMFA in terms of q(2) and r(2) values. Not requiring molecular superposition, CoMSIA is faster than CoMFA in data processing. (C) 2003 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据