Recent Advances in the Discovery and Development of Protein-Protein Interaction Modulators by Virtual Screening

Edmond Dik Lung Ma*, Li Juan Liu, Sheng Lin, Modi Wang, Daniel Shiu Hin Chan, Chung Hang Leung

*Corresponding author for this work

Research output: Chapter in book/report/conference proceedingChapterpeer-review

1 Citation (Scopus)


The expanding knowledge of the critical roles played by protein-protein interactions in cell proliferation, differentiation and apoptosis has highlighted proteinprotein interfaces as promising therapeutic targets for the treatment of various human diseases. However, targeting protein-protein interfaces is considered a particularly challenging task as protein interfaces are usually large and featureless, and lack well-defined cavities or binding contacts for small molecule recognition. Furthermore, the flexibility of protein-protein interfaces may lead to the formation of transient binding pockets that may be absent in the static structure of the free protein target or the proteinprotein complex. Despite these inherent challenges, virtual screening has recently emerged as a powerful technique complementing traditional high-throughput screening technologies in identifying new protein-protein interaction modulators. The rapid virtual screening of chemical libraries could weed out non-binding candidates in silico, thereby greatly reducing the operational costs associated with chemical synthesis and in vitro screening. This review aims to provide an introductory framework for the use of virtual screening in drug discovery and serves to highlight successful examples of the identification of novel protein-protein interaction modulators by virtual screening techniques.

Original languageEnglish
Title of host publicationFrontiers in Computational Chemistry
Subtitle of host publicationComputer Applications for Drug Design and Biomolecular Systems
EditorsZaheer ul Haq, Jeffry D. Madura
PublisherBentham Science Publishers
Number of pages37
ISBN (Electronic)9781608058648
ISBN (Print)9781608058655
Publication statusPublished - 24 Nov 2015

Publication series

PublisherBentham Science Publishers
ISSN (Print)2352-944X
ISSN (Electronic)2352-9458

Scopus Subject Areas

  • Chemistry(all)

User-Defined Keywords

  • Computer-aided drug discovery
  • Drug development
  • Molecular docking
  • Protein-protein interactions
  • Virtual screening


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