Department of Information Science and Technology, The University of Tokyo, Shiroganedai 4-6-1, Minato-ku, Tokyo, Japan.
J Cheminform. 2011 Nov 2;3(1):50. doi: 10.1186/1758-2946-3-50.
Quantitative structure-activity relationships (QSAR) analysis of peptides is helpful for designing various types of drugs such as kinase inhibitor or antigen. Capturing various properties of peptides is essential for analyzing two-dimensional QSAR. A descriptor of peptides is an important element for capturing properties. The atom pair holographic (APH) code is designed for the description of peptides and it represents peptides as the combination of thirty-six types of key atoms and their intermediate binding between two key atoms.
The substructure pair descriptor (SPAD) represents peptides as the combination of forty-nine types of key substructures and the sequence of amino acid residues between two substructures. The size of the key substructures is larger and the length of the sequence is longer than traditional descriptors. Similarity searches on C5a inhibitor data set and kinase inhibitor data set showed that order of inhibitors become three times higher by representing peptides with SPAD, respectively. Comparing scope of each descriptor shows that SPAD captures different properties from APH.
QSAR/QSPR for peptides is helpful for designing various types of drugs such as kinase inhibitor and antigen. SPAD is a novel and powerful descriptor for various types of peptides. Accuracy of QSAR/QSPR becomes higher by describing peptides with SPAD.
对肽的定量构效关系（QSAR）分析有助于设计各种类型的药物，如激酶抑制剂或抗原。分析二维 QSAR 时，捕捉肽的各种性质至关重要。肽的描述符是捕捉性质的重要元素。原子对全息（APH）码是专门为描述肽而设计的，它将肽表示为三十六种类型的关键原子及其在两个关键原子之间的中间结合的组合。
亚结构对描述符（SPAD）将肽表示为四十九个类型的关键亚结构及其在两个亚结构之间的氨基酸残基序列的组合。关键亚结构的大小更大，序列的长度比传统描述符更长。在 C5a 抑制剂数据集和激酶抑制剂数据集上进行的相似性搜索表明，分别用 SPAD 表示肽时，抑制剂的顺序提高了三倍。比较每个描述符的范围表明，SPAD 从 APH 捕获了不同的性质。
肽的 QSAR/QSPR 有助于设计各种类型的药物，如激酶抑制剂和抗原。SPAD 是一种新颖而强大的各种肽的描述符。用 SPAD 描述肽可提高 QSAR/QSPR 的准确性。
