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Rational Drug Design pp 387–401Cite as

Pharmacophore Generation and 3D-QSAR Model Development Using PHASE

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1824))

Abstract

Nowadays, the prediction of biological activity of novel compounds is one of the major challenges in drug design. Toward this aim a useful procedure is the development and application of predictive computational models using three-dimensional quantitative structure-activity relationship (3D-QSAR) methods, which can decrease the cost and time of biological experiments. In this chapter, the use of application PHASE is analyzed, which is a recent but already widespread method for pharmacophore- or atom-based 3D-QSAR model building. The main steps of procedure provided by PHASE are described, and a general workflow and important practical notes are referred. An attempt in order to design new chemotypes with enhanced cytotoxicity against K562 cells is also provided as an example for the 3D pharmacophore model generation on 33 novel (E)-α-benzylthiochalcones.

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Acknowledgments

The corresponding author Eleni Vrontaki (E.V.) acknowledges funding by State Scholarships Foundation (IKY postdoctoral fellowship, MIS 5001552, NSRF 2014–2020).

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Authors and Affiliations

  1. Department of Pharmacy, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, Athens, Greece

    Eleni Vrontaki & Antonios Kolocouris

Authors
  1. Eleni Vrontaki
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  2. Antonios Kolocouris
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Corresponding author

Correspondence to Eleni Vrontaki .

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Editors and Affiliations

  1. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Thomas Mavromoustakos

  2. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Tahsin F. Kellici

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Vrontaki, E., Kolocouris, A. (2018). Pharmacophore Generation and 3D-QSAR Model Development Using PHASE. In: Mavromoustakos, T., Kellici, T. (eds) Rational Drug Design. Methods in Molecular Biology, vol 1824. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8630-9_23

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  • DOI: https://doi.org/10.1007/978-1-4939-8630-9_23

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-8629-3

  • Online ISBN: 978-1-4939-8630-9

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