33,138 research outputs found
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
Multivariate Approaches to Classification in Extragalactic Astronomy
Clustering objects into synthetic groups is a natural activity of any
science. Astrophysics is not an exception and is now facing a deluge of data.
For galaxies, the one-century old Hubble classification and the Hubble tuning
fork are still largely in use, together with numerous mono-or bivariate
classifications most often made by eye. However, a classification must be
driven by the data, and sophisticated multivariate statistical tools are used
more and more often. In this paper we review these different approaches in
order to situate them in the general context of unsupervised and supervised
learning. We insist on the astrophysical outcomes of these studies to show that
multivariate analyses provide an obvious path toward a renewal of our
classification of galaxies and are invaluable tools to investigate the physics
and evolution of galaxies.Comment: Open Access paper.
http://www.frontiersin.org/milky\_way\_and\_galaxies/10.3389/fspas.2015.00003/abstract\>.
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Dynamic texture recognition using time-causal and time-recursive spatio-temporal receptive fields
This work presents a first evaluation of using spatio-temporal receptive
fields from a recently proposed time-causal spatio-temporal scale-space
framework as primitives for video analysis. We propose a new family of video
descriptors based on regional statistics of spatio-temporal receptive field
responses and evaluate this approach on the problem of dynamic texture
recognition. Our approach generalises a previously used method, based on joint
histograms of receptive field responses, from the spatial to the
spatio-temporal domain and from object recognition to dynamic texture
recognition. The time-recursive formulation enables computationally efficient
time-causal recognition. The experimental evaluation demonstrates competitive
performance compared to state-of-the-art. Especially, it is shown that binary
versions of our dynamic texture descriptors achieve improved performance
compared to a large range of similar methods using different primitives either
handcrafted or learned from data. Further, our qualitative and quantitative
investigation into parameter choices and the use of different sets of receptive
fields highlights the robustness and flexibility of our approach. Together,
these results support the descriptive power of this family of time-causal
spatio-temporal receptive fields, validate our approach for dynamic texture
recognition and point towards the possibility of designing a range of video
analysis methods based on these new time-causal spatio-temporal primitives.Comment: 29 pages, 16 figure
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Quadruple bonding between iron and boron in the BFe(CO)3- complex.
While main group elements have four valence orbitals accessible for bonding, quadruple bonding to main group elements is extremely rare. Here we report that main group element boron is able to form quadruple bonding interactions with iron in the BFe(CO)3- anion complex, which has been revealed by quantum chemical investigation and identified by mass-selected infrared photodissociation spectroscopy in the gas phase. The complex is characterized to have a B-Fe(CO)3- structure of C3v symmetry and features a B-Fe bond distance that is much shorter than that expected for a triple bond. Various chemical bonding analyses indicate that the complex involves unprecedented B≣Fe quadruple bonding interactions. Besides the common one electron-sharing σ bond and two Fe→B dative π bonds, there is an additional weak B→Fe dative σ bonding interaction. This finding of the new quadruple bonding indicates that there might exist a wide range of boron-metal complexes that contain such high multiplicity of chemical bonds
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