Published in

Springer (part of Springer Nature), Journal of Computer-Aided Molecular Design, 4(26), p. 387-396

DOI: 10.1007/s10822-012-9564-z

Links

Tools

Export citation

Search in Google Scholar

A collaborative environment for developing and validating predictive tools for protein biophysical characteristics

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

The exchange of information between experimentalists and theoreticians is crucial to improving the predictive ability of theoretical methods and hence our understanding of the related biology. However many barriers exist which prevent the flow of information between the two disciplines. Enabling effective collaboration requires that experimentalists can easily apply computational tools to their data, share their data with theoreticians, and that both the experimental data and computational results are accessible to the wider community. We present a prototype collaborative environment for developing and validating predictive tools for protein biophysical characteristics. The environment is built on two central components; a new python-based integration module which allows theoreticians to provide and manage remote access to their programs; and PEATDB, a program for storing and sharing experimental data from protein biophysical characterisation studies. We demonstrate our approach by integrating PEATSA, a web-based service for predicting changes in protein biophysical characteristics, into PEATDB. Furthermore, we illustrate how the resulting environment aids method development using the Potapov dataset of experimentally measured ΔΔGfold values, previously employed to validate and train protein stability prediction algorithms.