原创力文档classification of chemical compounds to support complex queries in a pathway database化合物的分类来支持复杂的查询在数据库的途径.pdfVIP
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classification of chemical compounds to support complex queries in a pathway database化合物的分类来支持复杂的查询在数据库的途径
Comparative and Functional Genomics
Comp Funct Genom 2004; 5: 156–162.
Published online in Wiley InterScience (). DOI: 10.1002/cfg.387
Conference Paper
Classification of chemical compounds to
support complex queries in a pathway
database
Ulrike Wittig*, Andreas Weidemann, Renate Kania, Christian Peiss and Isabel Rojas
EML Research GmbH, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany
*Correspondence to: Abstract
Ulrike Wittig, EML Research
GmbH, Data quality in biological databases has become a topic of great discussion. To provide
Schloss-Wolfsbrunnenweg 33, high quality data and to deal with the vast amount of biochemical data, annotators
69118 Heidelberg, Germany. and curators need to be supported by software that carries out part of their work
E-mail: in an (semi-) automatic manner. The detection of errors and inconsistencies is a part
Ulrike.Wittig@eml-r.villa-bosch.de that requires the knowledge of domain experts, thus in most cases it is done manually,
making it very expensive and time-consuming. This paper presents two tools to
partially support the curation of data on biochemical pathways. The tool enables the
automatic classification of chemical compounds based on their respective SMILES
strings. Such classification allows the querying and visualization of biochemical
reactions at different levels of abstraction, according to the level of detail at which the
reaction participants are described. Chemical compounds can be classified in a flexible
manner based on different criteria. The s
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