Deterministic protein structure and binding site analysis through blockchain-integrated workflow verification

Reproducibility is a critical issue in protein structure analysis, especially in drug discovery workflows. Previous methods do not consistently produce reliable results across systems and do not provide deterministic outcomes in protein analysis. This work proposes a tri-layered blockchain-inspired architecture that leverages cryptographic metadata and capabilities to validate protonation states and guarantee deterministic results and data integrity across protein structure preparation and ensure reproducible binding site analysis. The results show 100% reproducibility with a 1745.1% performance overhead with execution time still under 11 s, enhancing data security and offering a reliable solution for computational drug discovery workflows. This system enhances confidence in computational drug discovery workflows.