Document Type

Journal Article

Department/Unit

Department of Chemistry

Title

In silico screening of quadruplex-binding ligands

Language

English

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. © 2012 Elsevier Inc.

Keywords

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

Publication Date

2012

Source Publication Title

Methods

Volume

57

Issue

1

Start Page

106

End Page

114

Publisher

Elsevier

DOI

10.1016/j.ymeth.2012.02.001

Link to Publisher's Edition

http://dx.doi.org/10.1016/j.ymeth.2012.02.001

ISSN (print)

10462023

ISSN (electronic)

10959130

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