Prediction of Sensor Ability Based on Chemical Formula: Possible Approaches and Pitfalls

Author:

Yarullin Daniil N.1,Zavalishin Maksim N.1ORCID,Gamov George A.1ORCID,Lukanov Michail M.2,Ksenofontov Alexander A.2ORCID,Bumagina Natalia A.2,Antina Elena V.2ORCID

Affiliation:

1. Department of General Chemical Technology, Ivanovo State University of Chemistry and Technology, Sheremetevskii pr. 7, Ivanovo 153000, Russia

2. G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Akademicheskaya str. 1, Ivanovo 153045, Russia

Abstract

This review presents an analysis of different algorithms for predicting the sensory ability of organic compounds towards metal ions based on their chemical formula. A database of chemosensors containing information on various classes of suitable compounds, including dipyrromethenes, BODIPY, Schiff bases, hydrazones, fluorescein, rhodamine, phenanthroline, coumarin, naphthalimide derivatives, and others (a total of 965 molecules) has been compiled. Additionally, a freely available software has been developed for predicting the sensing ability of chemical compounds, which can be accessed through a Telegram bot. This tool aims to assist researchers in their search for new chemosensors.

Funder

Ministry of Science and Higher Education of the Russian Federation

Publisher

MDPI AG

Subject

Inorganic Chemistry

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