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Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software

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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 uses a simplified molecular input-line entry system (SMILES) to solve diverse problems in science, technology, and medicine. SMILES can be useful to model quantitative structure–property/activity relationships (QSPRs/QSARs). The evolution of the applications of SMILES and the evolution of SMILES descriptors are discussed. The construction of so-called optimal descriptors based on SMILES using the CORAL software is described. These optimal descriptors are useful for training QSPR/QSAR models for a wide range of diverse properties.

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Authors and Affiliations

  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

    Andrey A. Toropov & Alla P. Toropova

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

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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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Toropov, A.A., Toropova, A.P. (2023). Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software. 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_3

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