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

  • Marco TutoneEmail author
  • Anna Maria Almerico
Part of the Methods in Molecular Biology book series (MIMB, volume 2089)


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.

Key words

Lock-and-key model Molecular docking Descriptors Drug repurposing Statistics 



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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Copyright information

© Springer Science+Business Media, LLC 2020

Authors and Affiliations

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

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