Quo Vadis, Biomacromolecular Structure Quality

Missing answers to key questions of biomacromolecular complex structure quality motivated us to focus on an analysis of the current state of data quality and validation trends. Among others, we paid a special attention to ligand validation criteria as they are the most sensitive and interesting part of validation outputs. Our research has been based on validation data from our validation database ValidatorDB (http://ncbr.muni.cz/ValidatorDB) and PDB validation reports. Furthermore, we have compiled all these validation information into the ValTrendsDB dataabse. While certain discovered trends are very positive (e.g., clashscore markedly decreases with the year of structure publication), others are alarming (e.g., ligand quality stagnates with the year of structure publication).