Collantes E R, Dunn W J
Department of Medicinal Chemistry & Pharmacognosy, University of Illinois at Chicago 60612, USA.
J Med Chem. 1995 Jul 7;38(14):2705-13. doi: 10.1021/jm00014a022.
This report describes a new set of amino acid side chain descriptors, the isotropic surface area (ISA), and the electronic charge index (ECI) relevant to peptide quantitative structure--activity relationship (QSAR) studies. These features are derived from optimized three-dimensional structures of the natural and unnatural amino acids. Since the descriptors are derived considering side chain three-dimensional structure, 3D-QSARs result. Using the method of partial least squares, 3D-QSARs of peptide sets were developed. A comparison of the results to those obtained with the principal properties or z-scales shows that the ISA and ECI are comparable for parameterizing the structural variability of the peptide series and represent an interesting alternative.
本报告描述了一组与肽定量构效关系（QSAR）研究相关的新的氨基酸侧链描述符，即各向同性表面积（ISA）和电子电荷指数（ECI）。这些特征源自天然和非天然氨基酸的优化三维结构。由于这些描述符是在考虑侧链三维结构的情况下得出的，因此得到了三维QSAR。使用偏最小二乘法，开发了肽集的三维QSAR。将结果与通过主要性质或z标度获得的结果进行比较表明，ISA和ECI在参数化肽系列的结构变异性方面具有可比性，并且是一个有趣的替代方案。
