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HPC in Drug Discovery

High-Performance Computing (HPC) in Drug Discovery

High-performance computing (HPC) in Drug Discovery uses advanced computing systems to tackle complex, data-intensive problems that would be impractical or time-consuming on conventional hardware. In Drug Discovery, HPC is essential for processing ultra-large datasets, such as genomic sequences or protein structures, at exceptionally high speeds. These powerful systems are built using interconnected server clusters, each equipped with multiple processors and large amounts of memory, enabling them to perform parallel processing. This architecture allows multiple tasks to run at the same time, dramatically reducing computation times, which is important for accelerating research in genomics, proteomics, and other computational biology fields.

HPC in Cheminformatics: The Power Behind Drug Discovery

HPC is revolutionizing cheminformatics by enabling researchers to tackle complex challenges at unprecedented speeds. From molecular simulations to virtual screening, HPC empowers scientists and researchers to explore vast chemical spaces and identify promising drug candidates more efficiently.

  • Molecular Simulations: Helps accelerates the modeling and simulation of molecular interactions, providing insights into drug-target binding and behavior.
  • Virtual Screening: By processing massive compound libraries rapidly, researchers and scientists can identify potential drug candidates for further investigation.
  • Data Analysis: Helps handle large datasets generated in drug discovery by efficiently extracting valuable information to guide research.

Discover HPSee by BioSolveIT

HPSee is specifically designed to leverage HPC for drug discovery. By integrating seamlessly with SeeSAR, HPSee offers a user-friendly interface for executing complex virtual screening campaigns. Key benefits of HPSee include:

  • Efficient virtual screening: Rapidly screen large compound libraries against target proteins.
  • Scalability: Utilize available hardware resources for optimal performance.
  • Integration with SeeSAR: Seamless workflow management and data analysis.


    • Ready to harness the power of HPC for your drug discovery projects? Learn more about HPSee and how it can drive your research forward.
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Further Reading

Review on the perspective of drug design with high-performance computing
Perspective of drug design with high-performance computing
Zhe Li.; Hui Li.; Kunqian Yu.; Hai-Bin Luo.
Perspective of drug design with high-performance computing, National Science Review. Volume 8, Issue 12, December 2021, nwab105.