Build-a-Bio-Strip: An Online Platform for Rapid Toxicity Assessment in Chemical Synthesis.

IF 5.6 2区化学 Q1 CHEMISTRY, MEDICINAL

Journal of Chemical Information and Modeling Pub Date : 2024-11-03 DOI:10.1021/acs.jcim.4c01381

Dmitry S Boichenko, Nikita I Kolomoets, Daniil A Boiko, Alexey S Galushko, Alexandra V Posvyatenko, Andrey E Kolesnikov, Ksenia S Egorova, Valentine P Ananikov

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Abstract

The increasing need to understand and control the environmental impact of chemical processes has revealed the challenge in efficient evaluation of toxicity of the vast number of chemical compounds and their varying effects on biological systems. In this study, we introduce "Build-a-bio-Strip", a novel online service designed to carry out a quick initial analysis of the toxic impact of chemical processes. This platform enables users to automatically generate toxicity characteristics of chemical reactions using their own data on cytotoxicity or median lethal doses of the substances involved or computational predictions based on SMILES strings. The service calculates the toxicity metrics such as bio-Factors and cytotoxicity potentials, which can be used to identify the substances with significant contributions to the overall toxicity of a particular process. This facilitates the selection of safer synthetic routes and the optimization of chemical processes from a toxicity perspective. "Build-a-bio-Strip" represents a step toward safer and more sustainable chemical practices. It is available free-of-charge at http://app.ananikovlab.ai:8080/.

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构建生物条带：化学合成中快速毒性评估的在线平台。

人们越来越需要了解和控制化学过程对环境的影响，这揭示了对大量化学物质的毒性及其对生物系统的不同影响进行有效评估所面临的挑战。在本研究中，我们介绍了 "构建生物带"，这是一种新颖的在线服务，旨在对化学过程的毒性影响进行快速初步分析。该平台使用户能够利用自己的细胞毒性数据或相关物质的中位致死剂量数据，或基于 SMILES 字符串的计算预测，自动生成化学反应的毒性特征。该服务可计算生物因子和细胞毒性潜能值等毒性指标，用于识别对特定工艺的整体毒性有重大影响的物质。这有助于从毒性角度选择更安全的合成路线和优化化学工艺。"构建生物带 "是向更安全、更可持续的化学实践迈出的一步。它可在 http://app.ananikovlab.ai:8080/ 免费获取。

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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.