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

Jayaseharan Johnsamuel; Youngjoo Byun; Thomas P. Jones; Yasuyuki Endo; Werner Tjarks

doi:10.1016/S0022-328X(03)00389-9

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

Jayaseharan Johnsamuel, Youngjoo Byun, Thomas P. Jones, Yasuyuki Endo, Werner Tjarks

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

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 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.

Original language	English (US)
Pages (from-to)	223-231
Number of pages	9
Journal	Journal of Organometallic Chemistry
Volume	680
Issue number	1-2
DOIs	https://doi.org/10.1016/S0022-328X(03)00389-9
State	Published - Aug 29 2003
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Biochemistry
Inorganic Chemistry
Organic Chemistry
Physical and Theoretical Chemistry
Materials Chemistry

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10.1016/S0022-328X(03)00389-9

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title = "A new strategy for molecular modeling and receptor-based design of carborane containing compounds",

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 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.",

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AU - Johnsamuel, Jayaseharan

AU - Byun, Youngjoo

AU - Jones, Thomas P.

AU - Endo, Yasuyuki

AU - Tjarks, Werner

PY - 2003/8/29

Y1 - 2003/8/29

N2 - 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.

AB - 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.

KW - Carborane

KW - Computer-aided molecular design

KW - Docking

KW - Estrogen receptor

KW - Retinoic acid receptor

KW - Scoring function

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JF - Journal of Organometallic Chemistry

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

Abstract

Keywords

ASJC Scopus subject areas

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