Mikut Ralf
Institute for Applied Computer Science (IAI), Forschungszentrum Karlsruhe GmbH, Karlsruhe, Germany.
Methods Mol Biol. 2010;618:287-99. doi: 10.1007/978-1-60761-594-1_18.
This chapter describes a computer-based method for analyzing the quantitative structure-activity relationships (QSAR) of antimicrobial peptides. Quantitative or qualitative activity measurements and known peptide sequences are used as input for the analysis. The analysis steps consist of the preprocessing which specifically deals with dilution series from an assay with luminescent bacteria, transformation of quantitative activity values into activity classes, a feature extraction method using molecular descriptors for amino acids, feature selection methods, visualization strategies, the classifier model design for discrimination of active and inactive peptides, and the in silico design of promising new peptide candidates.
本章介绍了一种基于计算机的方法，用于分析抗菌肽的定量构效关系（QSAR）。定量或定性活性测量值以及已知的肽序列用作分析的输入。分析步骤包括预处理（专门处理来自发光细菌测定的稀释系列）、将定量活性值转换为活性类别、使用氨基酸分子描述符的特征提取方法、特征选择方法、可视化策略、用于区分活性和非活性肽的分类器模型设计，以及有前景的新肽候选物的计算机设计。
