Chemical databases: curation or integration by user-defined equivalence?

Drug Discov Today Technol. 2015 Jul;14:17-24. doi: 10.1016/j.ddtec.2015.01.005. Epub 2015 Mar 11.


There is a wealth of valuable chemical information in publicly available databases for use by scientists undertaking drug discovery. However finite curation resource, limitations of chemical structure software and differences in individual database applications mean that exact chemical structure equivalence between databases is unlikely to ever be a reality. The ability to identify compound equivalence has been made significantly easier by the use of the International Chemical Identifier (InChI), a non-proprietary line-notation for describing a chemical structure. More importantly, advances in methods to identify compounds that are the same at various levels of similarity, such as those containing the same parent component or having the same connectivity, are now enabling related compounds to be linked between databases where the structure matches are not exact.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Databases, Chemical*
  • Drug Discovery*
  • Molecular Structure
  • Software