CΞC StructurePendium Technologies GmbH has been founded in 2010 to optimize the data handling for the R&D processes of the pharmaceutical, agrochemical, chemical and cosmetics industry. Based on more than 20 years of experiences we have specialized in the workflow management of chemical, physical and biological data integrating information from a variety of standard software tools available in the market.
Since the first release of ISIS in the early 1990th, the members of StructurePendium have worked on the implementation of MDL based products into the workflows of the R&D informatics systems of the LifeScience industry. With the development of Isentris, Insight, or JChem, Oracle Cartridges from Accelrys, Biochemfusion or ChemAxon, Cheshire, PipelinePilot or Knime more tools have come to the market that allow tighter integrations into standard development environments like Java, .Net and Oracle. Based on these tools StructurePendium has gathered experiences in the application development, data migration, and data analysis mainly in the LifeScience industry.
The symbol CΞC represents Acetylene as chemical structure while the triple bond is marked by the capital Greek letter Ξ that frequently appears in the mathematical formulas of quantum mechanics in theoretical chemistry. That makes CΞC a perfect symbol joining chemistry, its theoretical backgrounds, and informatics into cheminformatics.
The word "StructurePendium" is composed of Structure and comPendium. Herein structure reflects chemical structures and reactions. A compendium is a concise compilation of a body of knowledge. Therefore StructurePendium compiles the knowledge about chemical structures and reactions and all their related properties.
Major Projects of CΞC StructurePendium Technologies GmbH:
Development of consistent chemical drawing rules for BioVia(Accelrys)/Direct databases, scripting of these rules in BioVia(Accelrys)/Cheshire, development of the rule based data model with Registration system mainly based on Oracle PL/SQL, and migration of the structure database according to the new drawing rules into the newly set-up database for a midsize pharmaceutical Company.
Structure normalization for siRNA by newly developed Cheshire scripts drawn in BioVia(Accelrys)/ Draw (Major pharmaceutical company)
Migration of 1.5 million reactions out of multiple different sources into the Elsevier’s Reaxys database system using BioVia(Accelrys)/PipelinePilot migration protocols, Cheshire for reaction structure normalization, a newly developed Direct reaction database for reaction unification and an BioVia(Accelrys)/ Integrated Data Source (IDS) in PipelinePilot 9.0 for the reaction export from the Direct reaction database to Reaxys for a major pharmaceutical Company. (reported by Mick Kappler at the ACS meeting, April 2013)
Development of a “peptide toolbox system” to handle chemical structure based biologics (mainly peptide sequences) including the development of a registration system for amino acid templates (based on BioVia(Accelrys)/Draw) using web services and PipelinePilot protocols to normalize the chemical structures and determine properties like names or CAS numbers from the BioVia(Accelrys)/Available Chemical Directory (ACD) ) and the integration of nextMove’s Sugar and Splice for the generation of sequence names out of the chemical structure of a peptide sequence. Development of a prototype for a HELM interface based on PipelinePilot 9.1. Investigation of the storage conditions for biologics in Direct. (Major pharmaceutical Company, see talk by Lisa Sach-Peltason)