ABSTRACT
Since its emergence in March 2020, the SARS-CoV-2 global pandemic has produced more than 116 million cases and 2.5 million deaths worldwide. Despite the enormous efforts carried out by the scientific community, no effective treatments have been developed to date. We applied a novel computational pipeline aimed to accelerate the process of identifying drug repurposing candidates which allows us to compare three-dimensional protein structures. Its use in conjunction with two in silico validation strategies (molecular docking and transcriptomic analyses) allowed us to identify a set of potential drug repurposing candidates targeting three viral proteins (3CL viral protease, NSP15 endoribonuclease, and NSP12 RNA-dependent RNA polymerase), which included rutin, dexamethasone, and vemurafenib. This is the first time that a topological data analysis (TDA)-based strategy has been used to compare a massive number of protein structures with the final objective of performing drug repurposing to treat SARS-CoV-2 infection.
ABSTRACT
Efficient and optimal design of radar-based Advanced Driver Assistant Systems (ADAS) needs the evaluation of many different electromagnetic solutions for evaluating the impact of the radome on the electromagnetic wave propagation. Because of the very high frequency at which these devices operate, with the associated extremely small wavelength, very fine meshes are needed to accurately discretize the electromagnetic equations. Thus, the computational cost of each numerical solution for a given choice of the design or operation parameters, is high (CPU time consuming and needing significant computational resources) compromising the efficiency of standard optimization algorithms. In order to alleviate the just referred difficulties the present paper proposes an approach based on the use of reduced order modeling, in particular the construction of a parametric solution by employing a non-intrusive formulation of the Proper Generalized Decomposition, combined with a powerful phase-angle unwrapping strategy for accurately addressing the electric and magnetic fields interpolation, contributing to improve the design, the calibration and the operational use of those systems.
ABSTRACT
Real-time decision making needs evaluating quantities of interest (QoI) in almost real time. When these QoI are related to models based on physics, the use of Model Order Reduction techniques allows speeding-up calculations, enabling fast and accurate evaluations. To accommodate real-time constraints, a valuable route consists of computing parametric solutions-the so-called computational vademecums-that constructed off-line, can be inspected on-line. However, when dealing with shapes and topologies (complex or rich microstructures) their parametric description constitutes a major difficulty. In this paper, we propose using Topological Data Analysis for describing those rich topologies and morphologies in a concise way, and then using the associated topological descriptions for generating accurate supervised classification and nonlinear regression, enabling an almost real-time evaluation of QoI and the associated decision making.
