72 research outputs found
Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies
No full textA pharmacophore represents a simple and intuitive concept that can be used in many different drug discovery applications. Ligand-based and structure-based pharmacophore models continue to play a pivotal role in hit discovery and may guide lead optimization. Moreover, owing to the versatility of the pharmacophore concept, pharmacophore modelling has been routinely used in combination with other molecular modelling techniques. The synergistic use of different tools in drug discovery workflows may allow to fully exploit the advantages, while compensating for some of the intrinsic limitations, of each methodology. This review will focus on the synergistic combination of pharmacophore modelling with other molecular modelling approaches such as the hot spot analysis of protein binding sites, molecular dynamics, and docking
SERUM AMYLASE MEASURED FOUR HOURS AFTER ENDOSCOPIC SPHINCTEROTOMY IS A RELIABLE PREDICTOR OF POSTPROCEDURE PANCREATITIS
No full textIDIOPATHIC RECURRENT PANCREATITIS: LONG-TERM RESULTS AFTER ERCP, ENDOSCOPIC SPHINCTEROTOMY, OR URSODEOXICOLICH ACID TREATMENT
No full textL’ecosistema di innovazione delle città intelligenti attraverso la prospettiva dei sistemi dinamici.
No full textUnlocking value with a crowdsourcing configuration of smart city: a system dynamic simulation
No full textPurpose: The paper aims to explore the value generated by a specific configuration of a smart city's infrastructure by proposing a comparison between a silos configuration versus a crowd configuration at the data storage and processing level. Design/methodology/approach: A system dynamics simulation is adopted to determine and compare the value created by the two configurations of smart city's infrastructure. The simulation outlines the flow of data and their positive and negative feedback that reinforce and hinder the smart city value generation. Findings: The results demonstrate the huge impact of the availability of data for App developers when crowdsourcing configuration is adopted. Furthermore, results unveil the potential in value generation of a crowdsourcing smart city platform configuration compared to a silos architecture. Originality/value: The authors have proposed a comparison between two alternative smart city digital platform configurations. The paper seeks to test the magnitude of the pros and cons of a crowdsourcing approach in setting up a smart city digital platform. The paper provides new guidelines for improving the data management of smart cities
Data-Driven Fault Diagnosis of Once-through Benson Boilers
No full textFault diagnosis (FD) of once-through Benson boilers, as a crucial equipment of many thermal power plants, is of paramount importance to guarantee continuous performance. In this study, a new fault diagnosis methodology based on data-driven methods is presented to diagnose faults in once-through Benson boilers. The present study tackles this issue by adopting a combination of data-driven methods to improve the robustness of FD blocks. For this purpose, one-class versions of minimum spanning tree and K-means algorithms are employed to handle the strong interaction between measurements and part load operation and also to reduce computation time and system training error. Furthermore, an adaptive neuro-fuzzy inference system algorithm is adopted to improve accuracy and robustness of the proposed fault diagnosing system by fusion of the output of minimum spanning tree (MST) and K-means algorithms. Performance of the presented scheme against six major faults is then assessed by analyzing several test scenario
Pharmacophore modeling: a continuously evolving tool for computational drug design
No full textIn the latest two or three years progressive
applications of pharmacophore modeling continue to
appear in literature. Pharmacophore based parallel
screening, for instance, has been introduced in 2006.
Moreover, in 2008, a survey discussing the prospective
impact of virtual screening techniques in the
discovery of bioactive natural products has been
published. Finally, virtual screening techniques
from the drug discovery field are beginning to
be used for profiling the bioactivity of chemicals (especially those of potential environmental concern) with the aim of
prioritizing compounds for further testing using more complex systems and
reducing and ultimately replacing the use of animals in regulatory testing.
Pharmacophore modeling might be extremely helpful to allow full
achievement of all the above mentioned goals. In this contribution we report
a couple of case studies where pharmacophore generation and handling
played a pivotal role. In particular, in the first example, the development of a
novel computational pre-screening approach to be used as an in silico
filtering tool for natural products is described, applied to the estrogen
receptor-α subtype. In the second study, differently, the validation of a
preexisting pharmacophore by the prediction of the antifungal activities of
new azole compounds is discussed. In this case, it comes to light the
importance and utility of adding excluded volumes to a pharmacophore, to
increase its predictivity
Resilience learning through self adaptation in digital twins of human-cyber-physical systems
No full textHuman-Cyber-Physical-Systems (HPCS), such as critical infrastructures in modern society, are subject to several systemic threats due to their complex interconnections and interdependencies. Management of systemic threats requires a paradigm shift from static risk assessment to holistic resilience modeling and evaluation using intelligent, data-driven and run-time approaches. In fact, the complexity and criticality of HCPS requires timely decisions considering many parameters and implications, which in turn require the adoption of advanced monitoring frameworks and evaluation tools. In order to tackle such challenge, we introduce those new paradigms in a framework named RESILTRON, envisioning Digital Twins (DT) to support decision making and improve resilience in HCPS under systemic stress. In order to represent possibly complex and heterogeneous HCPS, together with their environment and stressors, we leverage on multi-simulation approaches, combining multiple formalisms, data-driven approaches and Artificial Intelligence (AI) modelling paradigms, through a structured, modular and compositional framework. DT are used to provide an adaptive abstract representation of the system in terms of multi-layered spatially-embedded dynamic networks, and to apply self-adaptation to time-warped What-If analyses, in order to find the best sequence of decisions to ensure resilience under uncertainty and continuous HPCS evolution
Entrepreneurial dynamics and investor-oriented approaches for regulating the equity-based crowdfunding
No full textAbstract
Purpose – The aim of this research is to contribute to the existing literature about the entrepreneurial conditions in crowd-based contexts by describing how different European countries regulate equity crowdfunding market in order to incentive the investments and protect investors. Design/methodology/approach – Based on a legal acts’ analysis, we conduct a qualitative study comparing the crowdfunding regulation addressed to investors. In particular, we focus our analysis on the European countries with the highest concentration of crowdfunding platforms (i.e. the UK, Germany, France, Italy and Spain). Findings – The results show that some countries, such as the UK, Germany and France, present an investor- oriented approach based on non-restrictive regulation, while other countries, such as Spain and Italy, have a restrictive approach that protects investors excessively and discourages them. In particular, the case study of France shows how the introduction of unrestricted regulation can produce positive effects on the volume of crowdfunding transactions. Practical implications – The paper is addressed to investors, policymakers and intermediaries (platforms) to help the first in orienting themselves between the different crowdfunding regulations and the latter in aligning and orchestrating rules and norms. Originality/value – This is the first study that analyses the role of investor-oriented regulations in the promotion of entrepreneurship through the identification of four key factors to monitor equity crowdfunding regulations
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