Symyx Technologies has released the Symyx Direct 6.3 chemistry data cartridge, which now includes capabilities for 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.
The cartridge performs with databases containing more than 17 million reactions and more than 30 million structures.
The Markush functionality in Symyx Direct supports combinatorial library design and patent claim analysis in drug discovery by 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 ability of Symyx Direct 6.3 to handle substructure and exact match queries using both discrete and Markush structures makes it suitable for scientists attempting to capture, represent or protect regions of related chemical structure space,' said Dr Trevor Heritage, president of Symyx's software business unit.
The Symyx Direct chemistry cartridge is a central component of the chemistry engine underlying Symyx Notebook, Symyx Isentris and related scientific workflow applications including Symyx Registration software.
The Symyx Direct cartridge supports Rgroup, Sgroup, flexmatch, 2D and 3D 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.
