Abstract
Computer-aided drug discovery has become an important part of the drug discovery process due to the reduced cost of computational methods and the increased availability of three-dimensional structural information. In this chapter, we compare structure-based and ligand-based modeling, and focus primarily on molecular docking and molecular dynamics simulations. In addition, we provide a broad overview of the application of computational methods in drug discovery and highlight some considerations in the application of molecular docking and molecular dynamics simulations. These approaches are particularly relevant in precision medicine because they have the potential to provide a detailed understanding of the molecular features that are essential for drug specificity and selectivity, thereby facilitating a comparison among population differences.
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