In-silico approaches to multi-target drug discovery : computer aided multi-target drug design, multi-target virtual screening

Pharm Res. 2010 May;27(5):739-49. doi: 10.1007/s11095-010-0065-2. Epub 2010 Mar 11.


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.

Publication types

  • Review

MeSH terms

  • Animals
  • Computer Simulation*
  • Computer-Aided Design
  • Drug Design
  • Drug Discovery / methods*
  • Drug Evaluation, Preclinical / methods*
  • Humans
  • Ligands


  • Ligands