Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative method that combines both approaches to accelerate drug discovery. The scale of the resulting workflow is such that it is dependent on high performance computing. We have demonstrated the applicability of this workflow on four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead compounds on a variety of supercomputers.

HEMELB Acceleration and Visualization for Cerebral Aneurysms

A weakness in the wall of a cerebral artery causing a dilation or ballooning of the blood vessel is known as a cerebral aneurysm. Optimal treatment requires fast and accurate diagnosis of the aneurysm. HemeLB is a fluid dynamics solver for complex geometries developed to provide neurosurgeons with information related to the flow of blood in and around aneurysms. On a cost efficient platform, HemeLB could be employed in hospitals to provide surgeons with the simulation results in real-time. In this work, we developed an improved version of HemeLB for GPU implementation and result visualization. A visualization platform for smooth interaction with end users is also presented. Finally, a comprehensive evaluation of this implementation is reported. The results demonstrate that the proposed implementation achieves a maximum performance of 15,168,964 site updates per second, and is capable of speeding up HemeLB for deployment in hospitals and clinical investigations.