Deterministic protein structure and binding site analysis through blockchain-integrated workflow verification

IF 4.6 3区计算机科学 Q1 COMPUTER SCIENCE, INFORMATION SYSTEMS

ICT Express Pub Date : 2026-02-01 Epub Date: 2025-12-03 DOI:10.1016/j.icte.2025.11.018

Victor Ikenna Kanu, Simeon Okechukwu Ajakwe, Jae Min Lee, Dong-Seong Kim

引用次数: 0

Abstract

Reproducibility is a critical issue in protein structure analysis, especially in drug discovery workflows. Previous methods do not consistently produce reliable results across systems and do not provide deterministic outcomes in protein analysis. This work proposes a tri-layered blockchain-inspired architecture that leverages cryptographic metadata and capabilities to validate protonation states and guarantee deterministic results and data integrity across protein structure preparation and ensure reproducible binding site analysis. The results show 100% reproducibility with a 1745.1% performance overhead with execution time still under 11 s, enhancing data security and offering a reliable solution for computational drug discovery workflows. This system enhances confidence in computational drug discovery workflows.

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通过区块链集成工作流验证的确定性蛋白质结构和结合位点分析

重复性是蛋白质结构分析的关键问题，特别是在药物发现工作流程中。以前的方法不能始终如一地产生跨系统的可靠结果，也不能在蛋白质分析中提供确定性的结果。这项工作提出了一个三层的区块链架构，利用加密元数据和功能来验证质子化状态，并保证整个蛋白质结构制备的确定性结果和数据完整性，并确保可重复的结合位点分析。结果表明，该方法的重现性为100%，性能开销为1745.1%，执行时间仍低于11 s，增强了数据安全性，为计算药物发现工作流程提供了可靠的解决方案。该系统增强了对计算药物发现工作流程的信心。

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

ICT Express Multiple-

CiteScore

10.20

自引率

1.90%

发文量

167

审稿时长

35 weeks

期刊介绍： The ICT Express journal published by the Korean Institute of Communications and Information Sciences (KICS) is an international, peer-reviewed research publication covering all aspects of information and communication technology. The journal aims to publish research that helps advance the theoretical and practical understanding of ICT convergence, platform technologies, communication networks, and device technologies. The technology advancement in information and communication technology (ICT) sector enables portable devices to be always connected while supporting high data rate, resulting in the recent popularity of smartphones that have a considerable impact in economic and social development.