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INFORMATICS

Streamline registration, screening and the capture, analysis and reporting of scientific information to enhance collaboration, accelerate decisions and improve the efficiency of key research processes.

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Chemical and Biological Representation

Chemical Representation

The Accelrys chemistry suite— Accelrys Draw, Accelrys Direct and Accelrys Cheshire—supports tetrahedral, non-tetrahedral, and stereo representations with no arbitrary limits placed on what can be incorporated into a structure. Scientists can register and retrieve 2D and 3D structures, as well as Markush structures.

The Accelrys representation of polymers, mixtures and formulations is dominant in the polymer industry. Accelrys provides the leading technology for representing Markush structures, which are essential in patent documentation and often encountered in the consumer product and chemical industries.

Accelrys’ advanced reaction storage and retrieval technology supports a range of commercial and in-house databases and chemistry Electronic Laboratory Notebooks. This technology is the basis for the most robust and reliable reaction-based enumeration available today. It has been proven to handle complex, real world reactions (e.g., the Ugi reaction) as well as multi-step reactions that require protection, reaction and deprotection.

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Biological Representation— Bridging the gap between bioinformatics and cheminformatics

The biological sequence is a compact way to represent simple sequences but is limited in its ability to represent modified sequences. The UniProt file format captures  modifications separately from the sequence in a feature section, but this can lead to ambiguous results because the sequence and features have to be combined. In contrast, cheminformatics formats like the molfile capture the sequence and modifications rigorously in a connection table. While the table facilitates the comparison of sequences and their properties, files can be very large and difficult to manage.

The novel Self-Contained Sequence Representation (SCSR) developed by Accelrys overcomes the interpretation difficulties inherent in the bioinformatics formats and the verbosity of the pure cheminformatics format by encoding sequences in a hybrid style that combines the best features of bioinformatics and cheminformatics notations.

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