Informatica

The significance of earth observation data spans diverse fields and domains, driving the need for efficient management. Nevertheless, the exponential increase in data volume brings new challenges that complicate processing and storing data. This article proposes an optimized multi-modular service for earth observation data management in response to these challenges. The suggested approach focuses on choosing the optimal configurations for the storage and processing layers to improve the performance and cost-effectiveness of managing data. By employing the recommended optimized strategies, earth observation data can be managed more effectively, resulting in fast data processing and reduced costs.

Ligand-Based Virtual Screening accelerates and cheapens the design of new drugs. However, it needs efficient optimizers because of the size of compound databases. This work proposes a new method called Tangram CW. The proposal also encloses a knowledge-based filter of compounds. Tangram CW achieves comparable results to the state-of-the-art tools OptiPharm and 2L-GO-Pharm using about a tenth of their computational budget without filtering. Activating it discards more than two thirds of the database while keeping the desired compounds. Thus, it is possible to consider molecular flexibility despite increasing the options. The implemented software package is public.

Ligand Based Virtual Screening methods are used to screen molecule databases to select the most promising compounds for a query. This is performed by decision-makers based on the information of the descriptors, which are usually processed individually. This methodology leads to a lack of information and hard post-processing dependent on the expert’s knowledge that can end up in the discarding of promising compounds. Consequently, in this work, we propose a new multi-objective methodology called MultiPharm-DT where several descriptors are considered simultaneously and whose results are offered to the decision-maker without effort on their part and without relying on their expertise.

Ligand Based Virtual Screening methods are widely used in drug discovery as filters for subsequent in-vitro and in-vivo characterization. Since the databases processed are enormously large, this pre-selection process requires the use of fast and precise methodologies. In this work, the similarity between compounds is measured in terms of electrostatic potential. To do so, we propose a new and alternative methodology, called LBVS-Electrostatic. Accordingly to the obtained results, we are able to conclude that many of the compounds proposed with our novel approach could not be discovered with the classical one.

In the paper, a cross-layer optimization between application layer and fabric layer is proposed. The aim is to optimize the end-to-end quality of the dynamic grid application as well as efficiently utilizing the grid resources. The application layer QoS and fabric layer QoS are closely interrelated in Grids since the upper layer service is based on the lower level's capabilities. A fabric level and application level QoS scheduling algorithm is proposed. We formulate the integrated design of resource allocation and user QoS satisfaction control into a constrained optimization problem. The optimization framework provides a layered approach to the sum utility maximization problem. The application layer adaptively adjusts user's resource demand based on the current resource conditions, while the fabric layer adaptively allocates CPU, storage and bandwidth required by the upper layer.