Chair of Food Biochemistry, Faculty of Food Science, University of Warmia and Mazury in Olsztyn, Plac Cieszyński 1, 10-726 Olsztyn-Kortowo, Poland.
Molecules. 2017 Nov 27;22(12):2075. doi: 10.3390/molecules22122075.
Contemporary peptide science exploits methods and tools of bioinformatics, and cheminformatics. These approaches use different languages to describe peptide structures-amino acid sequences and chemical codes (especially SMILES), respectively. The latter may be applied, e.g., in comparative studies involving structures and properties of peptides and peptidomimetics. Progress in peptide science "in silico" may be achieved via better communication between biologists and chemists, involving the translation of peptide representation from amino acid sequence into SMILES code. Recent recommendations concerning good practice in chemical information include careful verification of data and their annotation. This publication discusses the generation of SMILES representations of peptides using existing software. Construction of peptide structures containing unnatural and modified amino acids (with special attention paid on glycosylated peptides) is also included. Special attention is paid to the detection and correction of typical errors occurring in SMILES representations of peptides and their correction using molecular editors. Brief recommendations for training of staff working on peptide annotations, are discussed as well.
当代肽科学利用生物信息学和化学信息学的方法和工具。这些方法分别使用不同的语言来描述肽结构-氨基酸序列和化学编码（特别是 SMILES）。后者可用于涉及肽和拟肽结构和性质的比较研究。通过生物学家和化学家之间更好的沟通，可以在“计算机”上实现肽科学的进展，包括将肽表示从氨基酸序列转换为 SMILES 代码。最近关于化学信息良好实践的建议包括仔细验证和注释数据。本文讨论了使用现有软件生成肽的 SMILES 表示。还包括构建含有非天然和修饰氨基酸的肽结构（特别关注糖基化肽）。特别关注在肽的 SMILES 表示中检测和纠正典型错误，并使用分子编辑器进行纠正。还讨论了针对从事肽注释工作的人员进行培训的简要建议。
