The Gompertz curve for estimating growth rates of Protein Data Bank and protein folds

Abstract

The Protein Data Bank (PDB) is an ever-growing, open-access repository of structural data of biological molecules. This international database has been instrumental in the development of artificial intelligence and deep learning models for protein structure prediction and design. The PDB growth is a crucially important factor influencing further development of these models. Therefore, after analyzing the growth trend in PDB depositions since the archives launch, we found that it is well fitted by the Gompertz function, a growth curve used across various disciplines. Furthermore, we observed that the function captures the "discovery of novel folds", i.e., the cumulative number of distinct folds among protein domains that constitute most of the PDB. Consequently, based on the fitting results, we estimated the likely numbers of PDB entries and protein folds. These findings provide insights into deceleration of growth in recent years and enable us to assess anticipated trends.