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Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling (proceedings)
Citation:
Wolfe, K., N. Pope, R. Parmar, M. Galvin, C. Stevens, E. Weber, J. Flaishans, AND Tom Purucker. Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling (proceedings). In Proceedings, iEMSs 2016, Toulouse, FRANCE, July 10 - 14, 2016. International Environmental Modelling and Software Society, Manno, Switzerland, 19, (2016).
Impact/Purpose:
In the proceedings of iEMSs
Description:
Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not contain the proprietary chemicals that environmental regulators must consider. We are building the Chemical Transformation System (CTS) to facilitate model parameterization and analysis. CTS integrates a number of physicochemical property calculators into the system including EPI Suite, SPARC, TEST and ChemAxon. The calculators are heterogeneous in their scientific methodologies, technology implementations and deployment stacks. CTS also includes a chemical transformation processing engine that has been loaded with reaction libraries for human biotransformation, abiotic reduction and abiotic hydrolysis. CTS implements a common interface for the disparate calculators accepting molecular identifiers (SMILES, IUPAC, CAS#, user-drawn molecule) before submission for processing. To make the system as accessible as possible and provide a consistent programmatic interface, we wrapped the calculators in a standardized RESTful Application Programming Interface (API) which makes it capable of servicing a much broader spectrum of clients without constraints to interoperability such as operating system or programming language. CTS is hosted in a shared cloud environment, the Quantitative Environmental Domain (QED), along with other scientific web applications allowing for reuse of middleware components such as relational and NoSQL databases, a geoserver, a queuing/messaging server and front end MVC framework.
