In recent years there has been explosive growth in the number of public chemical databases available online, with some of these containing 10s of millions of chemical structures (e.g., PubChem, ChemSpider and ChEMBL). Users of these databases have become increasingly aware of the issues of data quality, mappings and interoperability associated with these public resources. Seamless integration between databases, even for some common chemicals, is challenged by differing approaches to chemical standardization prior to registration into a database. The lack of standards in representing and handling chemical information contributes to data quality and interoperability between databases. The Chemistry Validation and Standardization Platform (CVSP), originally developed to support the European Innovative Medicines Initiative project known as OpenPHACTS, was developed with the intention of providing an open platform for processing and standardizing chemical compounds. The system has been used to process millions of chemical compounds for dissemination through public websites and, unlike other validation and standardization systems, the system provides support for both standard and custom rulesets. We will provide an overview of CVSP 2.0, the next generation of the platform extending support to new cheminformatics toolkits and additional capabilities such as collaborative rules authoring. This application is a reference implementation of chemical structure standardization rules presently under development within the cheminformatics community. These rules, when adopted, will contribute to an improvement in overall data quality in terms of structure representation and improved interoperability for both cheminformatics software and between public databases.

Chemistry Validation and Standardization Platform Version 2.0

253rd National Meeting (2017)

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