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Impact of Molecular Descriptors on Computational Models

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Computational Chemogenomics

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1825))

Abstract

Molecular descriptors encode a wide variety of molecular information and have become the support of many contemporary chemoinformatic and bioinformatic applications. They grasp specific molecular features (e.g., geometry, shape, pharmacophores, or atomic properties) and directly affect computational models, in terms of outcome, performance, and applicability. This chapter aims to illustrate the impact of different molecular descriptors on the structural information captured and on the perceived chemical similarity among molecules. After introducing the fundamental concepts of molecular descriptor theory and application, a step-by-step retrospective virtual screening procedure guides users through the fundamental processing steps and discusses the impact of different types of molecular descriptors.

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Authors and Affiliations

  1. Department of Earth and Environmental Sciences, Milano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, Italy

    Francesca Grisoni, Viviana Consonni & Roberto Todeschini

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  1. Francesca Grisoni
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  2. Viviana Consonni
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  3. Roberto Todeschini
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Correspondence to Francesca Grisoni .

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Editors and Affiliations

  1. Life Science Informatics Research Unit, Laboratory of Molecular Biosciences, Kyoto University Graduate School of Medicine, Kyoto, Japan

    J.B. Brown

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Grisoni, F., Consonni, V., Todeschini, R. (2018). Impact of Molecular Descriptors on Computational Models. In: Brown, J. (eds) Computational Chemogenomics. Methods in Molecular Biology, vol 1825. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8639-2_5

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  • DOI: https://doi.org/10.1007/978-1-4939-8639-2_5

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