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The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs

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Targeting Enzymes for Pharmaceutical Development

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2089))

Abstract

Not always lead compound and/or derivatives are suitable for the specific biological target for which they are designed but, in some cases, discarded compounds proved to be good binders for other biological targets; therefore, drug repurposing constitute a valid alternative to avoid waste of human and financial resources. Our virtual lock-and-key methods, VLKA and Conf-VLKA, furnish a strong support to predict the efficacy of a designed drug a priori its biological evaluation, or the correct biological target for a set of the selected compounds, allowing thus the repurposing of known and unknown, active and inactive compounds.

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Acknowledgements

The work reported in this chapter is based on the reference [17] (Tutone M, Perricone U, Almerico AM (2017) Conf-VLKA: A structure-based revisitation of the virtual lock-and-key approach. J Mol Graph Model 71:50–57. doi: 10.1016/j.jmgm.2016.11.006) and was adapted with permission.

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Authors and Affiliations

  1. Department of Biological, Chemical and Pharmaceutical Sciences and Technologies (STEBICEF), University di Palermo, Palermo, Italy

    Marco Tutone & Anna Maria Almerico

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  1. Marco Tutone
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  2. Anna Maria Almerico
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Correspondence to Marco Tutone .

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Editors and Affiliations

  1. Department of Biotechnology, Agricultural University of Athens, Athens, Greece

    Nikolaos E. Labrou

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Tutone, M., Almerico, A.M. (2020). The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs. In: Labrou, N. (eds) Targeting Enzymes for Pharmaceutical Development. Methods in Molecular Biology, vol 2089. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-0163-1_2

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  • DOI: https://doi.org/10.1007/978-1-0716-0163-1_2

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-0162-4

  • Online ISBN: 978-1-0716-0163-1

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