Advances in distributed computing with modern drug discovery

Area of Science:

• Computational chemistry
• Drug discovery
• High-performance computing (HPC)

Background:

• Local HPC infrastructure is costly and time-consuming.
• Research groups are shifting to remote-distributed computing.
• HPC is crucial for complex algorithms and large datasets in drug discovery.

Purpose of the Study:

• Focus on distributed technologies for HPC access in computational drug discovery (CDD).
• Explore solutions and infrastructures for running complex simulations.
• Highlight the benefits of remote computing over in-house solutions.

Main Methods:

• Utilizing distributed computing platforms.
• Leveraging web-based solutions for accessibility.
• Exploring graphics processing unit (GPU) computing for parallel processing.

Main Results:

• Distributed computing offers cost and sustainability advantages.
• Virtualization reduces set-up costs for computing infrastructures.
• Web-based solutions improve accessibility to distributed resources.

Conclusions:

• Computational tools decrease drug time-to-market.
• HPC is vital for drug specificity and reducing side-effects.
• Distributed computing, especially with GPUs, is increasingly important for CDD.