A breakthrough in drug discovery has been announced by CCDC, made possible by the collaboration of Amazon Web Services (AWS) and Intel. A dataset of protein structures from the Protein Data Bank (PDB) with predicted hydrogen positions is now available for download. This project, supported by Intel RISE Technology Initiative, addresses the challenge of interpreting interactions within protein binding sites using publicly available data.
CCDC overcame the computational challenge of predicting hydrogen positions in protein structures with the combined power of Intel and AWS. They generated a comprehensive snapshot of protein cavities in the PDB, identifying potential binding sites for small molecules with accurately predicted hydrogen positions for all components. This dataset is freely accessible, creating efficiency by providing pre-calculated hydrogen positions and reducing the environmental impact of repeated calculations in large-scale computational tasks.
Dr. Juergen Harter, CEO of CCDC, expressed the organization’s commitment to providing valuable resources for drug discovery and promoting FAIR data principles. The collaboration with AWS and Intel has enabled researchers to access predictions of protonation states in important protein structures, potentially saving significant amounts of time in life sciences research globally.
Researchers and developers in the field of drug discovery can download the protonated PDB files from the CCDC download page. This initiative democratizes access to critical data and promotes scientific advancement, regardless of access to extensive computational resources. Overall, this collaboration between CCDC, AWS, and Intel is a significant step forward in drug discovery research, improving accessibility, efficiency, and reducing the environmental impact of computational tasks.
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