The quality of structures of biomacromolecular complexes has been the focus of biomolecular chemists for almost as long as experimental methods have been used to determine the structure of these large molecular complexes. Intercontinental collaboration between researchers led to the establishment of the Protein Data Bank (PDB), the largest archive of structures. However, the experimental origin of structures means that they can contain various errors. The scientific community has responded to the presence of errors in structures by developing and constantly improving methods and software for structure validation. Curators of the PDB contributed to the effort by creating the PDB validation server. The biomolecular chemistry community is interested in discovering whether the structures' quality started improving with the advent of validation methods. Additionally, determining whether the quality of structures is related to their quantitative parameters (e.g. size or mass) would provide some food for thought. Therefore, the ValTrendsDB web application was implemented in 2019 to present researchers with trends in the quality and properties of structures in the PDB database. This service stores the presented data in its database, which is updated at weekly intervals. However, the current implementation of the database update process is very inefficient and unreliable. Therefore, there is a pressing need to develop an application that will automatically and efficiently update the database of the ValTrendsDB web application. The software will be containerised and run on the computing resources of the MetaCentrum virtual organisation.

Objectives:

• Become familiar with the ValTrendsDB web application.
• Get familiar with its data sources (the PDB and the ValidatorDB databases).
• Reliably automate the weekly update of ValTrendsDB.
• Implement incremental database updates instead of having to reprocess all input data.
• Containerise the resulting solution and deploy it in MetaCentrum.