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.
CITATION STYLE
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 Methods in Molecular Biology (Vol. 2089, pp. 29–39). Humana Press Inc. https://doi.org/10.1007/978-1-0716-0163-1_2
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