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In recent years there has been a dramatic increase in the number of databases of chemical substances that have become available, especially online and in the public domain. While many of these databases contain small molecules that can be explicitly defined using molecular connection tables and InChIs many of them also contain chemicals of biological interest such as synthetic polymers, polypeptides, polynucleotides, etc. A critical capability of any database is a unique identifier which allows for the de-duplication of entries and InChI has become increasingly popular for this purpose. However despite many impending developments for InChI (polymer InChIs, Reaction InChIs, etc) the area of biological chemistry support using a standard approach remains a challenge. This presentation will analyze an approach to address this problem.
This presentation was delivered by Valery Tkachenko at the ACS Meeting in Philadelphia in Fall 2012