Ion channels are widely expressed in living cells and play critical roles in
various cellular biological functions. Dysfunctional ion channels can cause a variety of
diseases, making ion channels attractive targets for drug discovery. Computational
approaches, such as molecular docking and molecular dynamic simulations, provide
economic and efficient tools for finding modulators of ion channels and for elucidating the action mechanisms of small
molecules. In this review, we focus primarily on four types of ion channels (voltage-gated, ligand-gated, acid-sensing, and
virus matrix 2 ion channels). The current advancements in computer-aided drug discovery and design targeting ion channels
are summarized. First, ligand-based studies for drug design are briefly outlined. Then, we focus on the structurebased
studies targeting pore domains, endogenous binding sites and allosteric sites of ion channels. Moreover, we also review
the contribution of computational methods to the field of ligand binding and unbinding pathways of ion channels.
Finally, we propose future developments for the field.