Multiscale simulation approaches to modeling drug–protein binding

•Drug binding is inherently multiscale as it occurs over a broad range of length and time scales.•Multiscale simulation methods combine molecular descriptions to access drug-relevant timescales, balancing detail and cost.•Molecular descriptions can be linked to subcellular and cellular models to study more complex phenomena.•Incorporation of experimental and structural data into integrative multiscale simulation methods holds great potential.