In silico screening of quadruplex-binding ligands |
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Authors: | Ma Dik-Lung Ma Victor Pui-Yan Chan Daniel Shiu-Hin Leung Ka-Ho Zhong Hai-Jing Leung Chung-Hang |
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Institution: | Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China. edmondma@hkbu.edu.hk |
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Abstract: | 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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