Recent advances in computational processing power and molecular docking algorithms have facilitated the development of computer-aided methods for the rapid and efficient discovery of G-quadruplex-interacting molecules. In this article, we provide an introductory framework for the methodology of in silico screening for the identification of novel DNA G-quadruplex ligands from chemical libraries. We discuss aspects of model construction, database selection and molecular docking techniques, and highlight representative examples from this field. Finally, we offer a perspective on the potential application of in silico techniques for the discovery of RNA G-quadruplex-binding ligands in the future.
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