Rhyu K B, Patel H C, Hopfinger A J
Laboratory of Molecular Modeling and Design, College of Pharmacy, University of Illinois at Chicago 60612-7231, USA.
J Chem Inf Comput Sci. 1995 Jul-Aug;35(4):771-8. doi: 10.1021/ci00026a016.
A set of 54 anticoccidial triazine analogs were analyzed in terms of molecular shape analysis, MSA, with the goal of constructing a three-dimensional quantitative structure-activity relationship (3D-QSAR). This same dataset was previously investigated using alternate QSAR methods including comparative molecular field analysis (CoMFA). A complete 3D-QSAR was realized using MSA which included (a) identification of the active conformation of each individual analog, (b) the relative intramolecular stability of each analog in its active conformation, (c) general intramolecular stability requirements for activity, (d) a statistically significant correlation equation, and (e) mapping of the receptor space explored by the analogs. The MSA-3D-QSAR indicates that the steric shape and dipole moment of each analog governs its activity. The MSA-3D-QSAR correlation equations are more predictive than other QSARs as measured by cross-validation correlation coefficients.
为构建三维定量构效关系（3D-QSAR），运用分子形状分析（MSA）对一组54种抗球虫三嗪类似物进行了分析。此前曾使用包括比较分子场分析（CoMFA）在内的其他定量构效关系方法对同一数据集进行过研究。利用MSA实现了完整的3D-QSAR，其中包括：（a）确定每种类似物的活性构象；（b）每种类似物在其活性构象中的相对分子内稳定性；（c）活性所需的一般分子内稳定性要求；（d）具有统计学意义的相关方程；（e）类似物所探索的受体空间映射。MSA-3D-QSAR表明，每种类似物的空间形状和偶极矩决定其活性。通过交叉验证相关系数衡量，MSA-3D-QSAR相关方程比其他定量构效关系更具预测性。
