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In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies

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Rational Drug Design

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

Abstract

A number of diverse approaches for efficient screening of compound collections in silico are nowadays available, each with their own methodological background, successes and limitations. Implementation of such virtual screening methods has enabled an impressive acceleration in the search toward the most biologically relevant regions of chemical space and has greatly facilitated the discovery of novel biologically active molecules. It is noteworthy that the range of principles on which the available virtual screening methodologies are based is wide enough for several of these methods to be considered as orthogonal to a good extent. We hereby propose a simple and extensible protocol aiming at integrating the diverse information derived by such virtual screening methods in a consensus manner that can achieve an improvement of the hit rate obtained by individual use of those methods. The protocol can be performed in its basic version as described in this work, but it can also be extended manually by integrating a number of different screening tools and their case-specific variations to further increase the performance of virtual screening in prioritizing the most promising compounds for in vitro evaluations.

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Author information

Authors and Affiliations

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

    Vassilios Myrianthopoulos, George Lambrinidis & Emmanuel Mikros

  2. “Athena” Research and Innovation Center, Athens, Greece

    Vassilios Myrianthopoulos & Emmanuel Mikros

Authors
  1. Vassilios Myrianthopoulos
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  2. George Lambrinidis
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  3. Emmanuel Mikros
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Corresponding author

Correspondence to Emmanuel Mikros .

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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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Myrianthopoulos, V., Lambrinidis, G., Mikros, E. (2018). In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies. 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_15

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  • DOI: https://doi.org/10.1007/978-1-4939-8630-9_15

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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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