StarPep工具箱:一个开放源代码软件,用于利用复杂网络辅助化学空间分析生物活性肽和其功能。
StarPep Toolbox: An Open-Source Software to Assist Chemical Space Analysis of Bioactive Peptides and Their Functions using Complex Networks.
发表日期:2023 Aug 21
作者:
Longendri Aguilera-Mendoza, Sebastián Ayala-Ruano, Felix Martinez-Rios, Edgar Chavez, César R García-Jacas, Carlos A Brizuela, Yovani Marrero-Ponce
来源:
BIOINFORMATICS
摘要:
抗微生物肽(AMP)是治疗由多药耐药病原体引起的传染病、某些类型的癌症和其他疾病的有希望的分子。计算机辅助策略是进行高通量筛选AMP的有效工具。本报告重点介绍了StarPep工具箱,这是一个开源且用户友好的软件,利用复杂网络表示、聚类和相似性搜索模型来研究AMP的生物活性化学空间。这项研究的创新之处在于结合了网络科学和相似性搜索技术,使其区别于基于机器学习和其他计算方法的传统方法。AMP化学空间的基于网络的表示提供了肽类药物再利用、开发和优化的有希望的机会。这种方法可以作为发现新一代治疗肽的基准。所有底层代码和安装文件可以在GitHub(https://github.com/Grupo-Medicina-Molecular-y-Traslacional/StarPep)上获得,使用Apache 2.0许可证。补充数据可在Bioinformatics在线获取。© 作者2023年发表,由牛津大学出版。
Antimicrobial peptides (AMPs) are promising molecules to treat infectious diseases caused by multi-drug resistance pathogens, some types of cancer, and other conditions. Computer-aided strategies are efficient tools for the high-throughput screening of AMPs.This report highlights StarPep Toolbox, an open-source and user-friendly software to study the bioactive chemical space of AMPs using complex network-based representations, clustering, and similarity-searching models. The novelty of this research lies in the combination of network science and similarity-searching techniques, distinguishing it from conventional methods based on machine learning and other computational approaches. The network-based representation of the AMP chemical space presents promising opportunities for peptide drug repurposing, development, and optimization. This approach could serve as a baseline for the discovery of a new generation of therapeutics peptides.All underlying code and installation files are accessible through GitHub (https://github.com/Grupo-Medicina-Molecular-y-Traslacional/StarPep) under the Apache 2.0 license.Supplementary data are available at Bioinformatics online.© The Author(s) 2023. Published by Oxford University Press.