StreamChol: a web-based application for predicting cholestasis

IF 7.1 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of Cheminformatics Pub Date : 2025-01-21 DOI:10.1186/s13321-024-00943-9

Pablo Rodríguez-Belenguer, Emilio Soria-Olivas, Manuel Pastor

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引用次数: 0

Abstract

This article introduces StreamChol, a software for developing and applying mechanistic models to predict cholestasis. StreamChol is a Streamlit application, usable as a desktop application or web-accessible software when installed on a server using a docker container.

StreamChol allows a seamless integration of pharmacokinetic analyses with Machine Learning models. This integration not only enables cholestasis prediction but also opens avenues for predicting other toxicological endpoints requiring similar integrations. StreamChol's Docker containerization also streamlines deployment across diverse environments, addressing potential compatibility issues. StreamChol is distributed as open-source under GNU GPL v3, reflecting our commitment to open science. Through StreamChol, researchers are offered a potent tool for predictive modelling in toxicology, harnessing its strengths within an intuitive and user-friendly interface, without the need for any programming knowledge.

Scientific contribution This work offers a user-friendly web-based tool for cholestasis prediction and a complete workflow for creating web platforms that require the combination of both programming languages, R and Python.

查看原文本刊更多论文

StreamChol：一个基于网络的预测胆汁淤积的应用程序

本文介绍了一款用于开发和应用机制模型预测胆汁淤积的软件StreamChol。StreamChol是一个streamlight应用程序，当使用docker容器安装在服务器上时，可以作为桌面应用程序或web访问软件使用。StreamChol允许药物动力学分析与机器学习模型的无缝集成。这种整合不仅能够预测胆汁淤积，而且还为预测需要类似整合的其他毒理学终点开辟了途径。StreamChol的Docker容器化还简化了跨不同环境的部署，解决了潜在的兼容性问题。StreamChol在GNU GPL v3下作为开源发布，反映了我们对开放科学的承诺。通过StreamChol，研究人员为毒理学预测建模提供了一个强大的工具，在直观和用户友好的界面中利用其优势，无需任何编程知识。这项工作为胆汁淤积预测提供了一个用户友好的基于web的工具，并为创建需要R和Python两种编程语言组合的web平台提供了一个完整的工作流程。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS

CiteScore

14.10

自引率

7.00%

发文量

审稿时长

3 months

期刊介绍： Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.