Distributed and multicore QuBiLS-MIDAS software v2.0: Computing chiral,fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra

Advances to the distributed, multi-core and fully cross-platform QuBiLS-MIDAS software v2.0 ( http://tomocomd.com/qubils-midas ) are reported in this article since the v1.0 release. The QuBiLS-MIDAS software is the only one that computes atom-pair and alignment-free geometrical MDs (3D-MDs) from several distance metrics other than the Euclidean distance, as well as alignment-free 3D-MDs that codify structural information regarding the relations among three and four atoms of a molecule. The most recent features added to the QuBiLS-MIDAS software v2.0 are related (a) to the calculation of atomic weightings from indices based on the vertex-degree invariant (e.g., Alikhanidi index); (b) to consider central chirality during the molecular encoding; (c) to use measures based on clustering methods and statistical functions to codify structural information among more than two atoms; (d) to the use of a novel method based on fuzzy membership functions to spherically truncate inter-atomic relations; and (e) to the use of weighted and fuzzy aggregation operators to compute global 3D-MDs according to the importance and/or interrelation of the atoms of a molecule during the molecular encoding. Moreover, a novel module to compute QuBiLS-MIDAS 3D-MDs from their headings was also developed. This module can be used either by the graphical user interface or by means of the software library. By using the library, both the predictive models built with the QuBiLS-MIDAS 3D-MDs and the QuBiLS-MIDAS 3D-MDs calculation can be embedded in other tools. A set of predefined QuBiLS-MIDAS 3D-MDs with high information content and low redundancy on a set comprised of 20,469 compounds is also provided to be employed in further cheminformatics tasks. This set of predefined 3D-MDs evidenced better performance than all the universe of Dragon (v5.5) and PaDEL 0D-to-3D MDs in variability studies, whereas a linear independence study proved that these QuBiLS-MIDAS 3D-MDs codify chemical information orthogonal to the Dragon 0D-to-3D MDs. This set of predefined 3D-MDs would be periodically updated as long as new results be achieved. In general, this report highlights our continued efforts to provide a better tool for a most suitable characterization of compounds, and in this way, to contribute to obtaining better outcomes in future applications.     

Multiscale Weighted Permutation Entropy Analysis of Schizophrenia Magnetoencephalograms

Schizophrenia is a neuropsychiatric disease that affects the nonlinear dynamics of brain activity. The primary objective of this study was to explore the complexity of magnetoencephalograms (MEG) in patients with schizophrenia. We combined a multiscale method and weighted permutation entropy to characterize MEG signals from 19 schizophrenia patients and 16 healthy controls. When the scale was larger than 42, the MEG signals of schizophrenia patients were significantly more complex than those of healthy controls (p<0.004). The difference in complexity between patients with schizophrenia and the controls was strongest in the frontal and occipital areas (p<0.001), and there was almost no difference in the central area. In addition, the results showed that the dynamic range of MEG complexity is wider in healthy individuals than in people with schizophrenia. Overall, the multiscale weighted permutation entropy method reliably quantified the complexity of MEG from schizophrenia patients, contributing to the development of potential magnetoencephalographic biomarkers for schizophrenia.     

Maximal inequality and complete convergences of non-identically distributed negatively associated sequences

A maximal inequality for the partial sum of NA sequence is constructed.By using this inequality the complete convergence rates in the strong laws for a class of dependent random variables for weighted sums are discussed.The results obtained extend the results of Liang(1999, 2000).     

Applications of Markov spectra for the weighted partition network by the substitution rule

The weighted self-similar network is introduced in an iterative way. In order to understand the topological properties of the self-similar network, we have done a lot of research in this field.Firstly, according to the symmetry feature of the self-similar network, we deduce the recursive relationship of its eigenvalues at two successive generations of the transition-weighted matrix.Then, we obtain eigenvalues of the Laplacian matrix from these two successive generations.Finally, we calculate an accurate expression for the eigentime identity and Kirchhoff index from the spectrum of the Laplacian matrix.     

NOD随机变量序列加权乘积和的强大数律

利用乘积和的一表示定理和NOD（negatively orthant dependent）随机变量的性质,在较一般的条件下,得到了不同分布的NOD随机变量序列加权乘积和的强大数律,推广和改进了已知的一些文献中相应的结论.     

基于Hamilton路模型的蛋白质结构预测的研究

提出一种基于Hamilton路模型的新方法研究蛋白质结构预测问题,为使结构匹配序列,把已知蛋白质的3D结构信息转化为一个加权的完全图Kn,则求这个特定空间结构所匹配的氨基酸残基序列问题转化为求Kn图的最小H路问题.用此方法研究了72个单链蛋白质结构,结果表明Kn图的最小H路对应此蛋白质的序列,图的顶点数n与最小H路总长度成正比.     

加权无标度网络中的疾病传播

提出具有加权传播率和非线性传染能力的SIR模型和SIS模型,通过平均场方法证明了这两个模型在加权无标度网络中可以存在非零的传播阈值,从而传播率需要跨越更大的传播阈值才能流行.并且得到的结果在特殊情况下可退化为已有的一些经典结论.     

NA序列广义Jamison型加权和的几乎处处收敛性

本文从随机变量序列广义Ｊａｍｉｓｏｎ型加权和的一个系数指标函数自身性质出发，讨论了广义Ｊａｍｉｓｏｎ型加权和的强稳定性，避免了控制函数的引入， 进一步还得到了更一般的ＮＡ序列广义Ｊａｍｉｓｏｎ型加权和的几乎处处收敛的条件，并将前人的若干结论包含为特例．