A new strategy for molecular modeling and receptor-based design of carborane containing compounds

Difficulties associated with computer-aided molecular design (CAMD) of carborane containing molecules have hampered drug development in boron neutron capture therapy (BNCT). A new approach of modeling and docking of carborane containing molecules with the readily available software packages hyperchem, sybyl and flexx is described. This new method is intended as a guide for boron chemists interested in using CAMD of carborane containing agents for medical applications such as BNCT.