Chemoinformatic Analysis of Biologically Active Macrocycles
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; antibiotics; anticancer agents; chemoinformatics; databases; macrocycles; natural products; quantitative structure activity relationship (QSAR)
Document Type: Research Article
Affiliations: Leibniz-Institute of Plant Biochemistry, Department of Bioorganic Chemistry, Weinberg 3, D-06120 Halle (Saale), Germany.
Publication date: 01 October 2010
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