Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies

© 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experimental conditions, data set building rationales, and skin site of origin and hydration, still prevent us from obtaining a definitive predictive skin permeability model. This review wants to show the main advances and the principal approaches in computational methods used to predict this property, to enlighten the main issues that have arisen, and to address the challenges to develop in future research.Peer reviewedFinal Accepted Versio

Link Prediction in Complex Networks: A Survey

Link prediction in complex networks has attracted increasing attention from both physical and computer science communities. The algorithms can be used to extract missing information, identify spurious interactions, evaluate network evolving mechanisms, and so on. This article summaries recent progress about link prediction algorithms, emphasizing on the contributions from physical perspectives and approaches, such as the random-walk-based methods and the maximum likelihood methods. We also introduce three typical applications: reconstruction of networks, evaluation of network evolving mechanism and classification of partially labelled networks. Finally, we introduce some applications and outline future challenges of link prediction algorithms.Comment: 44 pages, 5 figure

A simple spatiotemporal evolution model of a transmission power grid

In this paper, we present a model for the spatial and temporal evolution of a particularly large human-made network: the 400-kV French transmission power grid. This is based on 1) an attachment procedure that diminishes the connection probability between two nodes as the network grows and 2) a coupled cost function characterizing the available budget at every time step. Two differentiated and consecutive processes can be distinguished: a first global space-filling process and a secondary local meshing process that increases connectivity at a local level. Results show that even without power system engineering design constraints (i.e., population and energy demand), the evolution of a transmission network can be remarkably explained by means of a simple attachment procedure. Given a distribution of resources and a time span, the model can also be used to generate the probability distribution of cable lengths at every time step, thus facilitating network planning. Implications for network's fragility are suggested as a starting point for new design perspectives in this kind of infrastructures.Peer ReviewedPostprint (author's final draft

Network hierarchy evolution and system vulnerability in power grids

(c) 2016 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other users, including reprinting/ republishing this material for advertising or promotional purposes, creating new collective works for resale or redistribution to servers or lists, or reuse of any copyrighted components of this work in other works.The seldom addressed network hierarchy property and its relationship with vulnerability analysis for power transmission grids from a complex-systems point of view are given in this paper. We analyze and compare the evolution of network hierarchy for the dynamic vulnerability evaluation of four different power transmission grids of real cases. Several meaningful results suggest that the vulnerability of power grids can be assessed by means of a network hierarchy evolution analysis. First, the network hierarchy evolution may be used as a novel measurement to quantify the robustness of power grids. Second, an antipyramidal structure appears in the most robust network when quantifying cascading failures by the proposed hierarchy metric. Furthermore, the analysis results are also validated and proved by empirical reliability data. We show that our proposed hierarchy evolution analysis methodology could be used to assess the vulnerability of power grids or even other networks from a complex-systems point of view.Peer ReviewedPostprint (author's final draft

Resolving structural variability in network models and the brain

Large-scale white matter pathways crisscrossing the cortex create a complex pattern of connectivity that underlies human cognitive function. Generative mechanisms for this architecture have been difficult to identify in part because little is known about mechanistic drivers of structured networks. Here we contrast network properties derived from diffusion spectrum imaging data of the human brain with 13 synthetic network models chosen to probe the roles of physical network embedding and temporal network growth. We characterize both the empirical and synthetic networks using familiar diagnostics presented in statistical form, as scatter plots and distributions, to reveal the full range of variability of each measure across scales in the network. We focus on the degree distribution, degree assortativity, hierarchy, topological Rentian scaling, and topological fractal scaling---in addition to several summary statistics, including the mean clustering coefficient, shortest path length, and network diameter. The models are investigated in a progressive, branching sequence, aimed at capturing different elements thought to be important in the brain, and range from simple random and regular networks, to models that incorporate specific growth rules and constraints. We find that synthetic models that constrain the network nodes to be embedded in anatomical brain regions tend to produce distributions that are similar to those extracted from the brain. We also find that network models hardcoded to display one network property do not in general also display a second, suggesting that multiple neurobiological mechanisms might be at play in the development of human brain network architecture. Together, the network models that we develop and employ provide a potentially useful starting point for the statistical inference of brain network structure from neuroimaging data.Comment: 24 pages, 11 figures, 1 table, supplementary material

Prediction and predictability of global epidemics: the role of the airline transportation network

The systematic study of large-scale networks has unveiled the ubiquitous presence of connectivity patterns characterized by large scale heterogeneities and unbounded statistical fluctuations. These features affect dramatically the behavior of the diffusion processes occurring on networks, determining the ensuing statistical properties of their evolution pattern and dynamics. In this paper, we investigate the role of the large scale properties of the airline transportation network in determining the global evolution of emerging disease. We present a stochastic computational framework for the forecast of global epidemics that considers the complete world-wide air travel infrastructure complemented with census population data. We address two basic issues in global epidemic modeling: i) We study the role of the large scale properties of the airline transportation network in determining the global diffusion pattern of emerging diseases; ii) We evaluate the reliability of forecasts and outbreak scenarios with respect to the intrinsic stochasticity of disease transmission and traffic flows. In order to address these issues we define a set of novel quantitative measures able to characterize the level of heterogeneity and predictability of the epidemic pattern. These measures may be used for the analysis of containment policies and epidemic risk assessment.Comment: 20 pages, 5 figure

Structure of Peer-to-Peer Social Networks

This paper presents a statistical analysis of the structure of Peer-to-Peer (P2P) social networks that captures social associations of distributed peers in resource sharing. Peer social networks appear to be mainly composed of pure resource providers that guarantee high resource availability and reliability of P2P systems. The major peers that both provide and request resources are only a small fraction. The connectivity between peers, including undirected, directed (out and in) and weighted connections, is scale-free and the social networks of all peers and major peers are small world networks. The analysis also confirms that peer social networks show in general disassortative correlations, except that active providers are connected between each other and by active requesters. The study presented in this paper gives a better understanding of peer relationships in resource sharing, which may help a better design of future P2P networks and open the path to the study of transport processes on top of real P2P topologies.Comment: APS Style, 8 pages, 5 figures and 4 tables. Final versio