Accessing and using chemical databases.

Nikolai Georgiev Nikolov, Todor Pavlov, Jay Russell Niemelä, Ovanes Mekenyan

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Computer-based representation of chemicals makes it possible to organize data in chemical databases-collections of chemical structures and associated properties. Databases are widely used wherever efficient processing of chemical information is needed, including search, storage, retrieval, and dissemination. Structure and functionality of chemical databases are considered. The typical kinds of information found in a chemical database are considered-identification, structural, and associated data. Functionality of chemical databases is presented, with examples of search and access types. More details are included about the OASIS database and platform and the Danish (Q)SAR Database online. Various types of chemical database resources are discussed, together with a list of examples.
Original languageEnglish
Title of host publicationComputational Toxicology
EditorsBrad Reisfeld, Arthur N. Mayeno
PublisherSpringer Science+Business Media
Publication date2013
Publication statusPublished - 2013
SeriesMethods in Molecular Biology


  • Chemical database
  • Molecular modeling
  • Cheminformatics


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