Symyx Technologies, Inc., a US-based provider of information management systems, has announced the release of the Symyx Direct 6.3 chemistry data cartridge. The product is projected to feature new capabilities in the handling of non-specific Markush chemical structures. Symyx Direct enables researchers to register, search and retrieve molecular structures and reactions stored in Oracle relational databases. Claimed to be used by more than 80 percent of life sciences organisations worldwide, the cartridge offers performance with databases containing over 17 million reactions and over 30 million structures.
The new Markush functionality in Symyx Direct seeks to support combinatorial library design and patent claim analysis in drug discovery by greatly expanding the techniques available for managing and exploring large numbers of related chemical substructures. A Markush structure represents a large number of compounds as a single, generic entry by identifying a core structure and listing all possible variants or substitutes using Rgroup notations and substituent lists. Markush structures make it possible to generate and index all possible permutations of a specific chemical entity without creating an unmanageable information repository.
The Symyx Direct chemistry cartridge is positioned as a central component of the chemistry engine underlying Symyx Notebook, Symyx Isentris and related scientific workflow applications including Symyx Registration software. It supports Rgroup, Sgroup, flexmatch, 2-D and 3-D exact and molecule substructure searching; structure similarity searching; reaction similarity searching; searching of tetrahedral stereoisomers and non-tetrahedral stereoisomers; storage and retrieval of sequences including peptides, oligonucleotides and oligosaccharides—and now Markush structure storage, searching and retrieval.
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