A new era for cancer target therapies: Applying systems biology and computer-aided drug design to cancer therapies

Yung Hao Wong, Chia Chiun Chiu, Chih Lung Lin, Ting Shou Chen, Bo Ren Jheng, Yu Ching Lee, Jeremy Chen, Bor Sen Chen

Research output: Contribution to journalReview articlepeer-review

7 Citations (Scopus)


In recent years, many systems biology approaches have been used with various cancers. The materials described here can be used to build bases to discover novel cancer therapy targets in connection with computer-aided drug design (CADD). A deeper understanding of the mechanisms of cancer will provide more choices and correct strategies in the development of multiple target drug therapies, which is quite different from the traditional cancer single target therapy. Targeted therapy is one of the most powerful strategies against cancer and can also be applied to other diseases. Due to the large amount of progress in computer hardware and the theories of computational chemistry and physics, CADD has been the main strategy for developing novel drugs for cancer therapy. In contrast to traditional single target therapies, in this review we will emphasize the future direction of the field, i.e., multiple target therapies. Structure-based and ligand-based drug designs are the two main topics of CADD. The former needs both 3D protein structures and ligand structures, while the latter only needs ligand structures. Ordinarily it is estimated to take more than 14 years and 800 million dollars to develop a new drug. Many new CADD software programs and techniques have been developed in recent decades. We conclude with an example where we combined and applied systems biology and CADD to the core networks of four cancers and successfully developed a novel cocktail for drug therapy that treats multiple targets.

Original languageEnglish
Pages (from-to)1246-1267
Number of pages22
JournalCurrent Pharmaceutical Biotechnology
Issue number14
Publication statusPublished - Nov 1 2016


  • Carcinogenesis
  • Carcinogenesis relevance value
  • Computer-aided drug design
  • Multiple target cocktail
  • Network markers
  • Protein-protein interactions

ASJC Scopus subject areas

  • Biotechnology
  • Pharmaceutical Science


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