A new strategy for molecular modeling and receptor-based design of carborane containing compounds

Jayaseharan Johnsamuel, Youngjoo Byun, Thomas P. Jones, Yasuyuki Endo, Werner Tjarks

Research output: Contribution to journalArticlepeer-review

Abstract

Difficulties associated with computer-aided molecular design (CAMD) of carborane containing molecules have hampered drug development in boron neutron capture therapy (BNCT). A new approach of modeling and docking of carborane containing molecules with the readily available software packages hyperchem, sybyl and flexx is described. This new method is intended as a guide for boron chemists interested in using CAMD of carborane containing agents for medical applications such as BNCT.

Original languageEnglish (US)
Pages (from-to)223-231
Number of pages9
JournalJournal of Organometallic Chemistry
Volume680
Issue number1-2
DOIs
StatePublished - Aug 29 2003
Externally publishedYes

Keywords

  • Carborane
  • Computer-aided molecular design
  • Docking
  • Estrogen receptor
  • Retinoic acid receptor
  • Scoring function

ASJC Scopus subject areas

  • Biochemistry
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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