Jump to Main Content
In silico screening of quadruplex-binding ligands
- Ma, Dik-Lung, Ma, Victor Pui-Yan, Chan, Daniel Shiu-Hin, Leung, Ka-Ho, Zhong, Hai-Jing, Leung, Chung-Hang
- Methods 2012 v.57 no.1 pp. 106-114
- DNA, RNA, algorithms, databases, ligands, molecular models, screening
- 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.