Commentary

Pharmaceutical Research

, Volume 27, Issue 5, pp 739-749

First online:

In-Silico Approaches to Multi-target Drug Discovery

Computer Aided Multi-target Drug Design, Multi-target Virtual Screening
  • Xiao Hua MaAffiliated withBioinformatics and Drug Design Group, Department of Pharmacy, Centre for Computational Science and Engineering, National University of SingaporeDepartment of Biological Science, National University of Singapore
  • , Zhe ShiAffiliated withBioinformatics and Drug Design Group, Department of Pharmacy, Centre for Computational Science and Engineering, National University of Singapore
  • , Chunyan TanAffiliated withThe Key Laboratory of Chemical Biology, Guangdong Province, The Graduate School at Shenzhen, Tsinghua University
  • , Yuyang JiangAffiliated withThe Key Laboratory of Chemical Biology, Guangdong Province, The Graduate School at Shenzhen, Tsinghua University
  • , Mei Lin GoAffiliated withBioinformatics and Drug Design Group, Department of Pharmacy, Centre for Computational Science and Engineering, National University of Singapore
  • , Boon Chuan LowAffiliated withDepartment of Biological Science, National University of Singapore
  • , Yu Zong ChenAffiliated withBioinformatics and Drug Design Group, Department of Pharmacy, Centre for Computational Science and Engineering, National University of Singapore Email author 

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Abstract

Multi-target drugs against selective multiple targets improve therapeutic efficacy, safety and resistance profiles by collective regulations of a primary therapeutic target together with compensatory elements and resistance activities. Efforts have been made to employ in-silico methods for facilitating the search and design of selective multi-target agents. These methods have shown promising potential in facilitating drug discovery directed at selective multiple targets.

KEY WORDS

computer aided dug design multiple ligands multi-target multi-target drug discovery virtual screening