Nikolov, Nikolai Georgiev1; Pavlov, Todor3; Niemelä, Jay Russell1; Mekenyan, Ovanes3
Brad Reisfeld, Arthur N. Mayeno
1 National Food Institute, Technical University of Denmark2 Division of Toxicology and Risk Assessment, National Food Institute, Technical University of Denmark3 University ‘Prof. Asses Zlatarov’
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.
Methods in Molecular Biology, 2013, p. 29-52
Chemical database; Molecular modeling; Cheminformatics