CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules. Export

@article{citeulike:613050, 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.}, address = {The Blueprint Initiative of the Samuel Lunenfeld Research Institute, Mount Sinai Hospital, 600 University Ave., Toronto, ON, Canada.}, author = {Feldman, Howard J. and Dumontier, Michel and Ling, Susan and Haider, Norbert and Hogue, Christopher W.}, citeulike-article-id = {613050}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.febslet.2005.07.039}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S001457930500894X}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/16098521}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=16098521}, day = {29}, doi = {10.1016/j.febslet.2005.07.039}, issn = {0014-5793}, journal = {FEBS letters}, keywords = {biopax, metabolic-reconstruction, semantic-web}, month = {August}, number = {21}, pages = {4685--4691}, posted-at = {2007-10-30 19:31:58}, priority = {4}, title = {CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules.}, url = {http://dx.doi.org/10.1016/j.febslet.2005.07.039}, volume = {579}, year = {2005} }

TY - JOUR ID - citeulike:613050 L3 - citeulike-article-id:613050 N2 - 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. IS - 21 JF - FEBS letters SN - 0014-5793 AD - The Blueprint Initiative of the Samuel Lunenfeld Research Institute, Mount Sinai Hospital, 600 University Ave., Toronto, ON, Canada. EP - 4691 TI - CO: A chemical ontology for identification of functional groups and semantic comparison of small molecules. VL - 579 SP - 4685 KW - biopax KW - metabolic-reconstruction KW - semantic-web AU - Feldman, Howard AU - Dumontier, Michel AU - Ling, Susan AU - Haider, Norbert AU - Hogue, Christopher PY - 2005/08/29/ UR - http://dx.doi.org/10.1016/j.febslet.2005.07.039 ER -