A convenient method for the computer-aided molecular design of carborane containing compounds |
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Authors: | Johnsamuel Jayaseharan Byun Youngjoo Jones Thomas P Endo Yasuyuki Tjarks Werner |
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Institution: | College of Pharmacy, The Ohio State University, 500 W. 12th Avenue, Columbus, OH 43210, USA. johnsamuel.l@osu.edu |
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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. |
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