Department of Chemistry
In silico screening of quadruplex-binding ligands
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. © 2012 Elsevier Inc.
G-quadruplex, High-throughput, In silico, Ligands, Molecular docking, Virtual screening
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Ma, D., Ma, V., Chan, D., Leung, K., Zhong, H., & Leung, C. (2012). In silico screening of quadruplex-binding ligands. Methods, 57 (1), 106-114. https://doi.org/10.1016/j.ymeth.2012.02.001