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

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

Journal

Journal of Chemical Information and Modeling
ISSN: 1549-960X , E-ISSN: 1549-9596

Output data

Year: 2024, Volume: 64, Number: 22, Pages: 8373–8378 Pages count : DOI: 10.1021/acs.jcim.4c01381

Authors

Boichenko Dmitry S. ^1,2 , Kolomoets Nikita I. ² , Boiko Daniil A. ² , Galushko Alexey S. ² , Posvyatenko Alexandra V. ^3,2 , Kolesnikov Andrey E. ² , Egorova Ksenia S. ² , Ananikov Valentine P. ²

Affiliations

1	Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory GSP-1, 1−3, Moscow 119991, Russia
2	Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow 119991, Russia
3	Dmitry Rogachev National Medical Research Center of Pediatric Hematology, Oncology and Immunology, Ministry of Health of Russian Federation, Moscow 117198, Russia

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.

Boichenko D.S. , Kolomoets N.I. , Boiko D.A. , Galushko A.S. , Posvyatenko A.V. , Kolesnikov A.E. , Egorova K.S. , Ananikov V.P.
Build-a-Bio-Strip: An Online Platform for Rapid Toxicity Assessment in Chemical Synthesis
Journal of Chemical Information and Modeling. 2024. V.64. N22. P.8373–8378. DOI: 10.1021/acs.jcim.4c01381 WOS OpenAlex

Web of science:	WOS:001347588500001
OpenAlex:	W4404012576

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