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

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 howthe innovation is disrupting the orthodox mindset of monolithic software running on on-prem HPCand provide the paradigm shift landscape tomicroservices driven application programming (API) and message parsing interface (MPI)-based scientific computing across the distributed, high-available infrastructure. This is coupledwith agileDevOps, and good coding practices, low code and no-code application development frameworks for cost-efficient, secure, automated, and robust scientific application life cycle management.