Leveraging structural information for the discovery of New Drugs: Computational methods

Toan B. Nguyen, Sergio E. Wong, Felice C Lightstone

Research output: Chapter in Book/Report/Conference proceedingChapter


Escalating problems with drug resistance continue to compromise the effectiveness of commercial antibiotics, necessitating the search for novel classes of antimicrobial agents. To circumvent problems with resistance, a multitarget single-pharmacophore approach has been employed to discover inhibitors that possess balanced activity against multiple target enzymes. In this chapter, we examine the application of computational techniques, in particular, structure-based drug design approaches, to design new dual-targeting antibacterial agents against bacterial topoisomerases.

Original languageEnglish (US)
Title of host publicationMethods in Molecular Biology
Number of pages26
StatePublished - 2012
Externally publishedYes

Publication series

NameMethods in Molecular Biology
ISSN (Print)10643745


  • DNA gyrase
  • Docking
  • Multi-target single pharmacophore
  • Structure-activity relationships
  • Structure-based drug design
  • Virtual screening

ASJC Scopus subject areas

  • Molecular Biology
  • Genetics


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