HSADab: A Comprehensive Database for Human Serum Albumin

Human Serum Albumin (HSA), the most prevalent protein in human body fluids, is integral to the transportation, absorption, metabolism, distribution, and excretion of drugs. Its influence on a drug's therapeutic efficacy is substantial. Despite the importance of HSA as a drug target, the available data on its interactions with external agents (e.g., drug-like molecules and antibodies) are rather limited, which poses challenges for both molecular modelling investigations and the development of empirical scoring functions or machine learning predictors on this target. Moreover, the reported entries in existing databases often contain major inconsistencies due to varied experiments and conditions, which incurs worries about the data quality. To address these issues, we established a pioneering database through extensively reviewing more than 30000 scientific publications published between 1987 and 2023, encompassing over 5000 affinity data at multiple temperatures and more than 130 crystal structures that involve both the ligand-bound and apo forms. The current HSADab resource (www.hsadab.cn) serves as a reliable foundation for protocol validations of molecular simulations (e.g., traditional virtual screening workflow using docking, end-point and alchemical free energy techniques) as well as the data source for the implementation of machine learning predictors.