A new open-source application, ChemData, has been developed to facilitate the exploration and analysis of large chemical data sets. The program features include a variety of 2D plotting techniques, such as traditional scatter plots, parallel coordinates charts, and scatter plot matrices. Similarity relations between molecules can be explored using a range of graph-based visualization methods. Multiple querying and filtering functions allow users to locate molecular data relevant to their work. The application uses MongoDB as a semantic data store, focusing on cheminformatics and assessment of chemical properties such as QSAR data. Computational chemistry data is stored directly in the file store, and semantic data is extracted to facilitate search and analysis. Initial work is also in progress for using web-based visualization and analysis tools to interact with the data.

Exploring large chemical data sets: Interactive analysis and visualization

244th National Meeting (2012)

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