%0 Journal Article %1 Feldman2005ChemicalOntology %A Feldman, Howard J. %A Dumontier, Michel %A Ling, Susan %A Haider, Norbert %A Hogue, Christopher W.V. %D 2005 %J \FEBS\ Letters %K chemoinformatics functional-groups ontology %N 21 %P 4685 - 4691 %R http://dx.doi.org/10.1016/j.febslet.2005.07.039 %T CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules %U http://www.sciencedirect.com/science/article/pii/S001457930500894X %V 579 %X A novel chemical ontology based on chemical functional groups automatically, objectively assigned by a computer program, was developed to categorize small molecules. It has been applied to PubChem and the small molecule interaction database to demonstrate its utility as a basic pharmacophore search system. Molecules can be compared using a semantic similarity score based on functional group assignments rather than 3D shape, which succeeds in identifying small molecules known to bind a common binding site. This ontology will serve as a powerful tool for searching chemical databases and identifying key functional groups responsible for biological activities.

@article{Feldman2005ChemicalOntology, abstract = {A novel chemical ontology based on chemical functional groups automatically, objectively assigned by a computer program, was developed to categorize small molecules. It has been applied to PubChem and the small molecule interaction database to demonstrate its utility as a basic pharmacophore search system. Molecules can be compared using a semantic similarity score based on functional group assignments rather than 3D shape, which succeeds in identifying small molecules known to bind a common binding site. This ontology will serve as a powerful tool for searching chemical databases and identifying key functional groups responsible for biological activities. }, added-at = {2016-08-19T21:18:31.000+0200}, author = {Feldman, Howard J. and Dumontier, Michel and Ling, Susan and Haider, Norbert and Hogue, Christopher W.V.}, biburl = {https://www.bibsonomy.org/bibtex/2898d684cef472b824b47ac0ca310871c/salotz}, description = {CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules}, doi = {http://dx.doi.org/10.1016/j.febslet.2005.07.039}, interhash = {d671f28f00a7da2a5c31e091eecfa072}, intrahash = {898d684cef472b824b47ac0ca310871c}, issn = {0014-5793}, journal = {\{FEBS\} Letters }, keywords = {chemoinformatics functional-groups ontology}, number = 21, pages = {4685 - 4691}, timestamp = {2016-08-19T21:18:31.000+0200}, title = {CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules }, url = {http://www.sciencedirect.com/science/article/pii/S001457930500894X}, volume = 579, year = 2005 }