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

History Matching Using Principal Component Analysis

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Ellipsoidal Prediction Regions for Multivariate Uncertainty Characterization

While substantial advances are observed in probabilistic forecasting for power system operation and electricity market applications, most approaches are still developed in a univariate framework. This prevents from informing about the interdependence structure among locations, lead times and variables of interest. Such dependencies are key in a large share of operational problems involving renewable power generation, load and electricity prices for instance. The few methods that account for dependencies translate to sampling scenarios based on given marginals and dependence structures. However, for classes of decision-making problems based on robust, interval chance-constrained optimization, necessary inputs take the form of polyhedra or ellipsoids. Consequently, we propose a systematic framework to readily generate and evaluate ellipsoidal prediction regions, with predefined probability and minimum volume. A skill score is proposed for quantitative assessment of the quality of prediction ellipsoids. A set of experiments is used to illustrate the discrimination ability of the proposed scoring rule for misspecification of ellipsoidal prediction regions. Application results based on three datasets with wind, PV power and electricity prices, allow us to assess the skill of the resulting ellipsoidal prediction regions, in terms of calibration, sharpness and overall skill.Comment: 8 pages, 7 Figures, Submitted to IEEE Transactions on Power System

Extracting More Data from LiDAR in Forested Areas by Analyzing Waveform Shape

Light Detection And Ranging (LiDAR) in forested areas is used for constructing Digital Terrain Models (DTMs), estimating biomass carbon and timber volume and estimating foliage distribution as an indicator of tree growth and health. All of these purposes are hindered by the inability to distinguish the source of returns as foliage, stems, understorey and the ground except by their relative positions. The ability to separate these returns would improve all analyses significantly. Furthermore, waveform metrics providing information on foliage density could improve forest health and growth estimates. In this study, the potential to use waveform LiDAR was investigated. Aerial waveform LiDAR data were acquired for a New Zealand radiata pine plantation forest, and Leaf Area Density (LAD) was measured in the field. Waveform peaks with a good signal-to-noise ratio were analyzed and each described with a Gaussian peak height, half-height width, and an exponential decay constant. All parameters varied substantially across all surface types, ruling out the potential to determine source characteristics for individual returns, particularly those with a lower signal-to-noise ratio. However, pulses on the ground on average had a greater intensity, decay constant and a narrower peak than returns from coniferous foliage. When spatially averaged, canopy foliage density (measured as LAD) varied significantly, and was found to be most highly correlated with the volume-average exponential decay rate. A simple model based on the Beer-Lambert law is proposed to explain this relationship, and proposes waveform decay rates as a new metric that is less affected by shadowing than intensity-based metrics. This correlation began to fail when peaks with poorer curve fits were included

Rough surface scattering based on facet model

A model for the radar return from bare ground was developed to calculate the radar cross section of bare ground and the effect of the frequency averaging on the reduction of the variance of the return. It is shown that, by assuming that the distribution of the slope to be Gaussian and that the distribution of the length of the facet to be in the form of the positive side of a Gaussian distribution, the results are in good agreement with experimental data collected by an 8- to 18-GHz radar spectrometer system. It is also shown that information on the exact correlation length of the small structure on the ground is not necessary; an effective correlation length may be calculated based on the facet model and the wavelength of the incident wave