Cheminformatic Analysis of Natural Products and their Chemical Space
Authors: Wetzel, Stefan1; Schuffenhauer, Ansgar2; Roggo, Silvio2; Ertl, Peter2; Waldmann, Herbert3
Source: CHIMIA International Journal for Chemistry, Volume 61, Number 6, June 2007 , pp. 355-360(6)
Publisher: Swiss Chemical Society
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Abstract:
Cheminformatic methods allow the detailed characterization of particular and characteristic properties of natural products (NPs) and comparison with related characteristics of drugs and other compounds. An overview of the most important properties of natural products and analogues and their difference with respect to drugs and synthetic compounds is presented. Moreover, different approaches to charting the chemical space populated by natural products are reviewed and their underlying principles are delineated. Some insights about NP chemical space are described together with possible applications of methods charting chemical space. Strengths and weaknesses of the different approaches will be discussed with respect to possible applications in compound collection design.Keywords: CHEMICAL SPACE; CHEMGPS; CHEMINFORMATICS; NATURAL PRODUCTS; SCONP
Document Type: Research article
DOI: 10.2533/chimia.2007.355
Affiliations: 1: Max-Planck Institut für Molekulare Physiologie, Abteilung IV -Chemische Biologie, Otto-Hahn-Strasse 11, D-44229 Dortmund and Universität Dortmund, Chemische Biologie, Dortmund 2: Novartis Institutes for BioMedical Research, CH-4002 Basel 3: Tel.: + 49 231 133 2400, Max-Planck Institut für Molekulare Physiologie, Abteilung IV -Chemische Biologie, Otto-Hahn-Strasse 11, D-44229 Dortmund and Universität Dortmund, Chemische Biologie, Dortmund, Fax: + 49 231 133 2499, Email: herbert.waldmann@mpi-dortmund.mpg.de
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