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