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Compound Collection Preparation for Virtual Screening

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Bioinformatics and Drug Discovery

Part of the book series: Methods in Molecular Biology ((MIMB,volume 910))

Abstract

Virtual screening is an established technique that has successfully been deployed in the identification of novel biologically active molecules. Whether for ligand-based or for structure-based virtual screening, a chemical collection needs to be properly processed prior to in silico evaluation. Here we describe our step-by-step procedure for handling large collections of compounds prior to virtual screening.

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Acknowledgments

This work was supported, in part, by NIH grants 1R21GM095952-01 and 5U54MH084690-03. We thank Drs. Jeremy Yang and Oleg Ursu for useful discussions.

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Authors and Affiliations

  1. Department of Biochemistry and Molecular Biology, University of New Mexico School of Medicine, Albuquerque, NM, USA

    Cristian G. Bologa

  2. Department of Internal Medicine, Translational Informatics Division, University of New Mexico, Albuquerque, New Mexico, USA

    Tudor I. Oprea

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  1. Cristian G. Bologa
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  2. Tudor I. Oprea
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Correspondence to Tudor I. Oprea .

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Editors and Affiliations

  1. , Department of Pathology, The University of New Mexico, Camino de Salud 915, Albuquerque, 87131, New Mexico, USA

    Richard S. Larson

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Bologa, C.G., Oprea, T.I. (2012). Compound Collection Preparation for Virtual Screening. In: Larson, R. (eds) Bioinformatics and Drug Discovery. Methods in Molecular Biology, vol 910. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-61779-965-5_7

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  • DOI: https://doi.org/10.1007/978-1-61779-965-5_7

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