Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …

With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …

Molecular dynamics simulation is now a widespread approach for understanding complex
systems on the atomistic scale. It finds applications from physics and chemistry to …

We present a unique function-as-a-service (FaaS) dataset capturing the use of the Globus
Compute (previously funcX) platform. Globus Compute implements a federated model via …

AI integration is revolutionizing the landscape of HPC simulations, enhancing the
importance, use, and performance of AI-driven HPC workflows. This paper surveys the …

We address the increasing complexity of scientific workflows in the context of high-
performance computing (HPC) and their associated need for robust, adaptable, and flexible …

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 …

The accurate and reliable prediction of protein–ligand binding affinities can play a central
role in the drug discovery process as well as in personalized medicine. Of considerable …

We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …

Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …