A convenient method for the computer-aided molecular design of carborane containing compounds

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

doi:10.1016/S0960-894X(03)00674-7

A convenient method for the computer-aided molecular design of carborane containing compounds

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

^*Corresponding author for this work

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

19 Citations (Scopus)

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.

Original language	English
Pages (from-to)	3213-3216
Number of pages	4
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	13
Issue number	19
DOIs	https://doi.org/10.1016/S0960-894X(03)00674-7
Publication status	Published - 2003 Oct 16
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Molecular Medicine
Molecular Biology
Pharmaceutical Science
Drug Discovery
Clinical Biochemistry
Organic Chemistry

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10.1016/S0960-894X(03)00674-7

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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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AU - Byun, Youngjoo

AU - Jones, Thomas P.

AU - Endo, Yasuyuki

AU - Tjarks, Werner

PY - 2003/10/16

Y1 - 2003/10/16

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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.

UR - https://www.scopus.com/pages/publications/0042833010

U2 - 10.1016/S0960-894X(03)00674-7

DO - 10.1016/S0960-894X(03)00674-7

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JO - Bioorganic and Medicinal Chemistry Letters

JF - Bioorganic and Medicinal Chemistry Letters

IS - 19

ER -

A convenient method for the computer-aided molecular design of carborane containing compounds

Abstract

ASJC Scopus subject areas

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