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Fragment Descriptors in Structure–Property Modeling and Virtual Screening

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Chemoinformatics and Computational Chemical Biology

Part of the book series: Methods in Molecular Biology ((MIMB,volume 672))

Abstract

This chapter reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated that the power of fragment descriptors stems from their universality, very high computational efficiency, simplicity of interpretation, and versatility.

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  1. Laboratory of Chemoinformatics, UMR7177 CNRS, University of Strasbourg, Strasbourg, France

    Alexandre Varnek

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    Jürgen Bajorath

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Varnek, A. (2010). Fragment Descriptors in Structure–Property Modeling and Virtual Screening. In: Bajorath, J. (eds) Chemoinformatics and Computational Chemical Biology. Methods in Molecular Biology, vol 672. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-60761-839-3_9

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