Peptaloid: A Comprehensive Database for Exploring Peptide Alkaloid.

IF 5.6 2区化学 Q1 CHEMISTRY, MEDICINAL Journal of Chemical Information and Modeling Pub Date : 2024-11-25 Epub Date: 2024-11-01 DOI:10.1021/acs.jcim.4c01667

Bibhu Prasad Behera, Hemangini Naik, V Badireenath Konkimalla

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Abstract

Peptaloid is the first dedicated database for peptide alkaloid molecules, a unique class of naturally derived compounds known for their structural diversity and significant biological activities. Despite their promising potential in drug discovery and therapeutic development, research on peptide alkaloids has been limited by the absence of a comprehensive and centralized resource. Fragmented data across various sources have posed a significant challenge, underscoring the need for a specialized database to facilitate more efficient research and application. Peptaloid addresses this critical gap by providing a database with over 161,000 peptide alkaloid entries, each detailed with structural, physicochemical, and pharmacological properties. By leveraging advanced computational tools and machine learning, Peptaloid generates ADMET profiles, aiding in identifying and optimizing therapeutic candidates. Designed for versatility, the database supports various applications beyond drug discovery, including ecology and material sciences. Peptaloid (as a specialized database for peptide alkaloids) will play a crucial role in innovation and collaboration across scientific disciplines. Peptaloid is accessible at https://peptaloid.niser.ac.in.

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Peptaloid：探索多肽类生物碱的综合数据库。

肽生物碱是一类独特的天然衍生化合物，以其结构多样性和显著的生物活性而闻名。尽管肽类生物碱在药物发现和治疗开发方面具有巨大潜力，但由于缺乏全面、集中的资源，肽类生物碱的研究一直受到限制。各种来源的零散数据构成了巨大的挑战，突出表明需要一个专门的数据库来促进更有效的研究和应用。肽生物碱数据库提供了一个包含 161,000 多个肽生物碱条目的数据库，每个条目都详细介绍了结构、理化和药理特性，从而弥补了这一重要空白。通过利用先进的计算工具和机器学习，Peptaloid 可以生成 ADMET 图谱，帮助确定和优化候选疗法。该数据库设计用途广泛，支持药物发现以外的各种应用，包括生态学和材料科学。Peptaloid（肽生物碱专业数据库）将在跨学科创新与合作中发挥重要作用。肽生物碱可通过 https://peptaloid.niser.ac.in 访问。

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来源期刊

Journal of Chemical Information and Modeling 化学-化学综合

CiteScore

9.80

自引率

10.70%

发文量

529

审稿时长

1.4 months

期刊介绍： The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.

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