A new strategy for molecular modeling and receptor-based design of carborane containing compounds期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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

Authors:	Jayaseharan Johnsamuel Youngjoo Byun Thomas P Jones Yasuyuki Endo Werner Tjarks

Institution:	^a College of Pharmacy, The Ohio State University, 500 W. 12th Avenue, Columbus, OH 43210, USA ^b Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA ^c Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University, 4-4-1, Komatsushima, Aoba-ku, Sendai 981-8558, Japan

Abstract:	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 , and 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.

Keywords:	Computer-aided molecular design Carborane Estrogen receptor Retinoic acid receptor Scoring function Docking
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