Programming efficiently heterogeneous systems is a major challenge, due to the complexity
of their architectures. Intel oneAPI, a new and powerful standards-based unified …

Virtual screening is a key enabler of computational drug discovery and requires accurate
and efficient structure-based molecular docking. In this work, we develop algorithms and …

Finding a novel drug is a very long and complex procedure. Using computer simulations, it is
possible to accelerate the preliminary phases by performing a virtual screening that filters a …

The social and economic impact of the COVID-19 pandemic demands a reduction of the
time required to find a therapeutic cure. In this paper, we describe the EXSCALATE …

High-throughput molecular docking is a data-driven simulation methodology to estimate
millions of molecules' position and interaction strength (ligands) when interacting with a …

Heterogeneous systems are the core architecture of most computing systems, from high-
performance computing nodes to embedded devices, due to their excellent performance …

Today digital revolution is having a dramatic impact on the pharmaceutical industry and the
entire healthcare system. The implementation of machine learning, extreme-scale computer …

Heterogeneous nodes composed of a multicore CPU and accelerators are today's norm in
high-performance computing (HPC) platforms due to their superior performance and energy …

The impact of computer-aided drug designing in the field of medicinal chemistry has created
a boon in the drug discovery process. Molecular docking is an integral part of bioinformatics …

The outcome of the drug discovery process is a molecule that has strong interaction with the
target protein. Domain experts expect a beneficial effect from this interaction. The virtual …