TY - JOUR
T1 - A convenient method for the computer-aided molecular design of carborane containing compounds
AU - Johnsamuel, Jayaseharan
AU - Byun, Youngjoo
AU - Jones, Thomas P.
AU - Endo, Yasuyuki
AU - Tjarks, Werner
PY - 2003/10/16
Y1 - 2003/10/16
N2 - 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.
AB - 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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U2 - 10.1016/S0960-894X(03)00674-7
DO - 10.1016/S0960-894X(03)00674-7
M3 - Article
C2 - 12951095
AN - SCOPUS:0042833010
SN - 0960-894X
VL - 13
SP - 3213
EP - 3216
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 19
ER -