title: A convenient method for the computer-aided molecular design of carborane containing compounds.
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.
authors.affiliation: College of Pharmacy, The Ohio State University, 500 W. 12th Avenue, Columbus, OH 43210, USA. johnsamuel.l@osu.edu
authors.forename: Jayaseharan
authors.initials: J
authors.lastname: Johnsamuel
authors.forename: Youngjoo
authors.initials: Y
authors.lastname: Byun
authors.forename: Thomas P
authors.initials: TP
authors.lastname: Jones
authors.forename: Yasuyuki
authors.initials: Y
authors.lastname: Endo
authors.forename: Werner
authors.initials: W
authors.lastname: Tjarks
mesh_terms: D001880:Boranes / Q000737:chemistry* / Q000378:metabolism; D017076:Computer-Aided Design; D015394:Molecular Structure
chemical_list: D001880:Boranes