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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2 Citazioni (Scopus)

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.
Lingua originaleEnglish
Titolo della pubblicazione ospiteTargeting Enzymes for Pharmaceutical Development
Pagine29-39
Numero di pagine11
Stato di pubblicazionePublished - 2020

Serie di pubblicazioni

NomeMETHODS IN MOLECULAR BIOLOGY

All Science Journal Classification (ASJC) codes

  • Molecular Biology
  • Genetics

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