Open AccessCheminformatic Analysis of Natural Products and their Chemical Space
Author(s) -
Stefan Wetzel,
Ansgar Schuffenhauer,
Silvio Roggo,
Peter Ertl,
Herbert Waldmann
Publication year - 2007
Publication title -
chimia
Language(s) - English
Resource type - Journals
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/chimia.2007.355
Subject(s) - chemical space , space (punctuation) , natural (archaeology) , biochemical engineering , computer science , strengths and weaknesses , natural compound , chemistry , drug discovery , engineering , epistemology , biology , paleontology , biochemistry , philosophy , operating system
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.