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Methods Mol Biol. 2012;929:193-219.

Accessing and using chemical property databases.

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1
European Bioinformatics Institute, Hinxton, UK. hastings@ebi.ac.uk

Abstract

Chemical compounds participate in all the processes of life. Understanding the complex interactions of small molecules such as metabolites and drugs and the biological macromolecules that consume and produce them is key to gaining a wider understanding in a systemic context. Chemical property databases collect information on the biological effects and physicochemical properties of chemical entities. Accessing and using such databases is key to understanding the chemistry of toxic molecules. In this chapter, we present methods to search, understand, download, and manipulate the wealth of information available in public chemical property databases, with particular focus on the database of Chemical Entities of Biological Interest (ChEBI).

PMID:
23007431
DOI:
10.1007/978-1-62703-050-2_9
[Indexed for MEDLINE]
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