In silico screening of quadruplex-binding ligands

Edmond Dik Lung MA*, Victor Pui Yan Ma, Daniel Shiu Hin Chan, Ka Ho Leung, Hai Jing Zhong, Chung Hang Leung

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

32 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)106-114
Number of pages9
Issue number1
Publication statusPublished - May 2012

Scopus Subject Areas

  • Molecular Biology
  • Biochemistry, Genetics and Molecular Biology(all)

User-Defined Keywords

  • G-quadruplex
  • High-throughput
  • In silico
  • Ligands
  • Molecular docking
  • Virtual screening


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