A convenient method for the computer-aided molecular design of carborane containing compounds

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

Research output: Contribution to journalArticlepeer-review

Abstract

Computer-aided molecular design (CAMD) of carborane containing compounds is of growing interest for scientists involved in boron neutron capture therapy (BNCT) and other pharmaceutical applications. However, the complex organo-metallic structures of carboranes pose difficulties in modeling and docking of these structures. This is the first report of a new strategy for modeling and docking of carborane containing molecules with the readily available software packages HyperChem, SYBYL and FlexX. It 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)3213-3216
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Volume13
Issue number19
DOIs
StatePublished - Oct 16 2003
Externally publishedYes

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology
  • Organic Chemistry
  • Drug Discovery
  • Pharmaceutical Science

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