Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Review
. 2024:2716:181-202.
doi: 10.1007/978-1-0716-3449-3_8.

Edge, Fog, and Cloud Against Disease: The Potential of High-Performance Cloud Computing for Pharma Drug Discovery

Bhushan Bonde  1   2
Affiliations
Review

Edge, Fog, and Cloud Against Disease: The Potential of High-Performance Cloud Computing for Pharma Drug Discovery

Bhushan Bonde. Methods Mol Biol. 2024.

Abstract

The high-performance computing (HPC) platform for large-scale drug discovery simulation demands significant investment in speciality hardware, maintenance, resource management, and running costs. The rapid growth in computing hardware has made it possible to provide cost-effective, robust, secure, and scalable alternatives to the on-premise (on-prem) HPC via Cloud, Fog, and Edge computing. It has enabled recent state-of-the-art machine learning (ML) and artificial intelligence (AI)-based tools for drug discovery, such as BERT, BARD, AlphaFold2, and GPT. This chapter attempts to overview types of software architectures for developing scientific software or application with deployment agnostic (on-prem to cloud and hybrid) use cases. Furthermore, the chapter aims to outline how the innovation is disrupting the orthodox mindset of monolithic software running on on-prem HPC and provide the paradigm shift landscape to microservices driven application programming (API) and message parsing interface (MPI)-based scientific computing across the distributed, high-available infrastructure. This is coupled with agile DevOps, and good coding practices, low code and no-code application development frameworks for cost-efficient, secure, automated, and robust scientific application life cycle management.

Keywords: Cloud computing; Cloud-batch computing; Containerization; DevOps; Docker; Edge computing; Fog computing; Grid and cluster computing; High-performance computing (HPC); Podman; Scalable computing; Scientific DevOps; Scientific applications; Singularity; Swarm and Kubernetes for Scientific computing applications.

PubMed Disclaimer

Similar articles

See all similar articles

References

    1. Saharan VA, Banerjee S, Penuli S, Dobhal S (2022) History and present scenario of computers in pharmaceutical research and development. Comput Aided Pharm Drug Deliv 1–38. https://doi.org/10.1007/978-981-16-5180-9_1
    1. Schaller RR (1997) Moore’s law: past, present, and future. IEEE Spectr 34(52–55):57. https://doi.org/10.1109/6.591665 - DOI
    1. Grannan A, Sood K, Norris B, Dubey A (2020) Understanding the landscape of scientific software used on high-performance computing platforms. Int J High Perform Comput Appl 34:465–477. https://doi.org/10.1177/1094342019899451/ - DOI
    1. Jamkhande PG, Ghante MH, Ajgunde BR (2017) Software based approaches for drug designing and development: a systematic review on commonly used software and its applications. Bull Fac Pharm Cairo Univ 55:203–210. https://doi.org/10.1016/J.BFOPCU.2017.10.001 - DOI
    1. Badwan BA, Liaropoulos G, Kyrodimos E et al (2023) Machine learning approaches to predict drug efficacy and toxicity in oncology. Cell Rep Methods 3:100143. https://doi.org/10.1016/J.CRMETH.2023.100413 - DOI

LinkOut - more resources