Expanding the boundaries of ligand–target modeling by exascale calculations

Viacheslav Bolnykh, Giulia Rossetti, Ursula Rothlisberger, Paolo Carloni
2021 Wiley Interdisciplinary Reviews. Computational Molecular Science  
Molecular simulations and molecular docking are widely used tools to investigate ligand/target interactions and in drug design. High-performance computing (HPC) is boosting both the accuracy and predictive power of these approaches. With the advent of exascale computing, HPC may become standardly applied in many drug design campaigns and pharmacological applications. This review discusses how innovative HPC algorithms and hardware are being exploited in current simulations and docking codes,
more » ... nting also at some of the limitations of these approaches. The focus is on technical aspects which might not be all that familiar to the computational pharmacologist. This article is categorized under: Software > Molecular Modeling Software > Simulation Methods Structure and Mechanism > Computational Biochemistry and Biophysics K E Y W O R D S drug design, exascale computing, molecular dynamics, ligand-target modeling | INTRODUCTION Modeling plays a key role in drug discovery and design. 1,2 Developing a new drug molecule can cost up to $2.6 billion: the use of computational approaches may decrease such costs by 30%, as well as the research time by several months. 3
doi:10.1002/wcms.1535 fatcat:wwu4ixhvhngivkz4olvzm3c6r4