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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Chemoinformatic Analysis of Biologically Active Macrocycles

Author(s): Wolfgang Brandt, V. Joachim Haupt and Ludger A. Wessjohann

Volume 10, Issue 14, 2010

Page: [1361 - 1379] Pages: 19

DOI: 10.2174/156802610792232060

Price: $65


In this review, macrocycles are defined as organic molecules containing at least one non-bridged cycle of 12 or more covalently connected atoms. Common statistical aspects as well as structure activity relationships (SAR) of macrocycles based on chemoinformatics methods are discussed. Can macrocyclic structural features be linked to activities against cancer cells, viruses like HIV, or bacteria? General challenges and problems in using chemoinformatics for more detailed analyses of macrocycles based on large compound databases are outlined.

Keywords: Computational chemistry, quantitative structure activity relationship (QSAR), antibiotics, anticancer agents, chemoinformatics, databases, natural products, macrocycles

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