Lin Jing, Wen Li, Zhou Yuwei, Wang Shaozhou, Ye Haiyang, Su Jun, Li Juelin, Shu Jianping, Huang Jian, Zhou Peng
Center for Informational Biology, School of Life Science and Technology, University of Electronic Science and Technology of China (UESTC), No. 2006 Xiyuan Ave, West Hi-Tech Zone, Chengdu, 611731, China.
College of Music, Chengdu Normal University, Chengdu, 611130, China.
Amino Acids. 2023 Feb;55(2):235-242. doi: 10.1007/s00726-022-03219-4. Epub 2022 Dec 6.
Peptide quantitative structure-activity relationships (pQSARs) have been widely applied to the statistical modeling and empirical prediction of peptide activity, property and feature. In the procedure, the peptide structure is characterized at sequence level using amino acid descriptors (AADs) and then correlated with observations by machine learning methods (MLMs), consequently resulting in a variety of quantitative regression models used to explain the structural factors that govern peptide activities, to generalize peptide properties of unknown from known samples, and to design new peptides with desired features. In this study, we developed a comprehensive platform, termed PepQSAR database, which is a systematic collection and decomposition of various data sources and abundant information regarding the pQSARs, including AADs, MLMs, data sets, peptide sequences, measured activities, model statistics, and literatures. The database also provides a comparison function for the various previously built pQSAR models reported by different groups via distinct approaches. The structured and searchable PepQSAR database is expected to provide a useful resource and powerful tool for the computational peptidology community, which is freely available at http://i.uestc.edu.cn/PQsarDB .
肽定量构效关系（pQSARs）已广泛应用于肽活性、性质和特征的统计建模与经验预测。在此过程中，肽结构在序列水平上使用氨基酸描述符（AADs）进行表征，然后通过机器学习方法（MLMs）与观测值相关联，从而产生各种定量回归模型，用于解释控制肽活性的结构因素，从已知样本推断未知肽的性质，并设计具有所需特征的新肽。在本研究中，我们开发了一个综合平台，称为PepQSAR数据库，它是关于pQSARs的各种数据源和丰富信息的系统收集与分解，包括AADs、MLMs、数据集、肽序列、测量的活性、模型统计数据和文献。该数据库还为不同小组通过不同方法报告的各种先前建立的pQSAR模型提供比较功能。结构化且可搜索的PepQSAR数据库有望为计算肽学领域提供有用的资源和强大的工具，可在http://i.uestc.edu.cn/PQsarDB免费获取。
