Search results for " drug-repurposing"

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

2021

To date, computational approaches have been recognized as a key component in drug design and discovery workflows. Developed to help researchers save time and reduce costs, several computational tools have been developed and implemented in the last twenty years. At present, they are routinely used to identify a therapeutic target, understand ligand–protein and protein–protein interactions, and identify orthosteric and allosteric binding sites, but their primary use remains the identification of hits through ligand-based and structure-based virtual screening and the optimization of lead compounds, followed by the estimation of the binding free energy. The repurposing of an old drug for the tr…