文献类型：期刊文献

英文题名：Quantitative aggregation-activity relationship (QAAR): Supermolecular view, dimer as the simplest aggregation state and monomolecule

作者：Fan, Feng[2]; Li, Zhong[2]; Xu, Xiaoyong[3]; Qian, Xuhong[1]

机构：[1] Shanghai Key Laboratory of Chemical Biology, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China; [2] School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China; [3] State Key Laboratory of Elemento-Organic Chemistry, Nankai University, China

年份：2007

卷号：26

期号：6

起止页码：737

外文期刊名：QSAR and Combinatorial Science

收录：EI(收录号：20241916061556)

语种：英文

外文关键词：Bioactivity - Computational chemistry - Crystal structure

摘要：Aggregation state of bioactive compounds plays a key role in its bio-interactive procedure. In this paper, based on the structural information of dimers, the simplest model of aggregation state, classical QSAR, was used for the investigation of the relationship between aggregation state and bioactivity. Aided by the template of crystal structure of Teflubenzuron, two dimer descriptors of ΔE and ΔRg which could describe parts of the aggregation state characters were used to establish the models. QSAR research implicates that the bioactivity may strongly depend on the molecular aggregation state. ? 2007 Wiley-VCH Verlag GmbH & Co. KGaA.