ST 标度作为一种新的氨基酸描述符及其在肽和类似物的 QSAM 中的应用。
ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues.
机构信息
Key Laboratory of Biorheological Science and Technology (Chongqing University), Ministry of Education, 400030 Chongqing, People's Republic of China.
出版信息
Amino Acids. 2010 Mar;38(3):805-16. doi: 10.1007/s00726-009-0287-y. Epub 2009 Apr 17.
In this study, structural topology scale (ST-scale) was recruited as a novel structural topological descriptor derived from principal component analysis on 827 structural variables of 167 amino acids. By using partial least squares (PLS), we applied ST-scale for the study of quantitative sequence-activity models (QSAMs) on three peptide datasets (58 angiotensin-converting enzyme (ACE) inhibitors, 34 antimicrobial peptides (AMPs) and 89 elastase substrates (ES)). The results of QSAMs were superior to that of the earlier studies, with determination coefficient (r(2)) and cross-validated (q(2)) equal to 0.855, 0.774; 0.79, 0.371 (OSC-PLS: 0.995, 0.848) and 0.846, 0.747, respectively. Therefore, ST-scale descriptors were considered to be competent to extract information from 827 structural variables and relate with their bioactivities.
在这项研究中，结构拓扑标度（ST-scale）被招募为一种从 167 个氨基酸的 827 个结构变量的主成分分析中得到的新型结构拓扑描述符。通过使用偏最小二乘法（PLS），我们将 ST-scale 应用于三个肽数据集（58 个血管紧张素转化酶（ACE）抑制剂、34 个抗菌肽（AMPs）和 89 个弹性蛋白酶底物（ES））的定量序列活性模型（QSAMs）研究中。QSAMs 的结果优于早期研究，决定系数（r(2)）和交叉验证（q(2)）分别为 0.855、0.774；0.79、0.371（OSC-PLS：0.995、0.848）和 0.846、0.747。因此，ST-scale 描述符被认为能够从 827 个结构变量中提取信息，并与其生物活性相关。
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