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The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints

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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 33))

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Abstract

This chapter discusses the evolution of the so-called quasi-SMILES. The traditional simplified molecular-input line-entry system (SMILES) is a string of characters conveying information about the structure of molecules. Quasi-SMILES is a string of characters that can convey codes reflecting the structure of molecules and the conditions for conducting chemical or biochemical experiments. Several examples demonstrate the similarity in reporting data on individual nanomaterials and data on two or more nanomaterials subjected to the same type of experiment. The possibility of gradual expansion of the scope of application of quasi-SMILES, as well as the possibility of using quasi-SMILES as input information for the CORAL software (abbreviation CORrelation And Logic) when building models of physicochemical and biochemical phenomena for nanomaterials, is shown.

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Acknowledgements

This work was supported by ONTOX, grant agreement 963845 of the European Commission under the Horizon 2020 research and innovation framework program.

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  1. Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milano, Italy

    Alla P. Toropova & Andrey A. Toropov

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  1. Alla P. Toropova
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Correspondence to Andrey A. Toropov .

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  1. Department of Environmental Health Science, Institute of Pharmacological Research Mario Negri IRCCS, Milan, Italy

    Alla P. Toropova

  2. Department of Environmental Health Science, Institute of Pharmacological Research Mario Negri IRCCS, Milan, Italy

    Andrey A. Toropov

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Toropova, A.P., Toropov, A.A. (2023). The CORAL Software as a Tool to Develop Models for Nanomaterials’ Endpoints. In: Toropova, A.P., Toropov, A.A. (eds) QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. Challenges and Advances in Computational Chemistry and Physics, vol 33. Springer, Cham. https://doi.org/10.1007/978-3-031-28401-4_14

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