Informatics Approaches to Data Preservation and Analysis in Protein Electrostatics

Abstract

Scientific data curation has presented a challenge to multiple disciplines in terms of preserving data, supporting its reproducibility, and enabling ready access of the data for future statistical analysis. We have addressed this challenge in the context of experimental and computational protein titration data. In particular, we have leveraged the ISA-TAB community-supported data-sharing standard (http://www.isa-tools.org/) to collect and preserve protein pKa data. This data was collected from a variety of published and unpublished sources associated with pKa Cooperative (http://pkacoop.org), a group of researchers dedicated to advancing the understanding of protein electrostatics. Additionally, we have demonstrated the utility of collecting data in a standard format such as ISA-TAB by developing a new statistical pKa prediction approach which combines computational results from the pKa Cooperative effort into an aggregate classifier with significantly improved predictive power.