CINF 102 |
| Ontologies and semantic data mining are maturing and useful concepts in genomics and biological information technologies, while chemical ontologies are still at its dawn. The automated classification of compounds into chemical classes such as natural products or compounds that exhibit biological activities gains increasing interest. We will discuss some prerequisites and new developments in the field of chemical ontologies as well as possible applications. In particular, OntoChem has developed technologies that address problems of 2D and 3D searches in very large chemical databases, potentially containing several trillions of compounds. Thus, we have used validated chemical reactions and accessible starting materials to construct very large databases of synthetically accessible, drug-like compounds for in silico screening. The presentation will also expand on our novel 2D topological descriptor technology for substructure and similarity searching, classifying chemical reactions and compounds – providing a framework for a future chemical knowledge system. |
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Chemical Information and Organic Chemistry: The Road Ahead
1:10 PM-5:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 125, Oral
Division of Chemical Information |