In silico screening of quadruplex-binding ligands

► We describe an in silico molecular docking method to identify G-quadruplex binding ligands. ► Only a chemical database and a molecular docking algorithm are needed. ► This method can rapidly identify potential G-quadruplex binding ligands. ► The in silico docking procedure can greatly reduce screening costs. ► Representative examples of G-quadruplex ligands identified by in silico screening are highlighted.