ECoFFeS: A Software Using Evolutionary Computation for Feature Selection in Drug Discovery

Feature selection is of particular importance in the field of drug discovery. Many methods have been put forward for feature selection during recent decades. Among them, evolutionary computation has gained increasing attention owing to its superior global search ability. However, there still lacks a simple and efficient software for drug developers to take advantage of evolutionary computation for feature selection. To remedy this issue, in this paper, a user-friendly and standalone software, named ECoFFeS, is developed. ECoFFeS is expected to lower the entry barrier for drug developers to deal with feature selection problems at hand by using evolutionary algorithms. To the best of our knowledge, it is the first software integrating a set of evolutionary algorithms (including two modified evolutionary algorithms proposed by the authors) with various evaluation combinations for feature selection. Specifically, ECoFFeS considers both single-objective and multi-objective evolutionary algorithms, and both regression- and classification-based models to meet different requirements. Five data sets in drug discovery are collected in ECoFFeS. In addition, to reduce the total analysis time, the parallel execution technique is incorporated into ECoFFeS. The source code of ECoFFeS can be available from https://github.com/JiaweiHuang/ECoFFeS/

Evidence and modeling of turbulence bifurcation in L-mode confinement transitions on Alcator C-Mod

© 2020 Author(s). Analysis and modeling of rotation reversal hysteresis experiments show that a single turbulent bifurcation is responsible for the Linear to Saturated Ohmic Confinement (LOC/SOC) transition and concomitant intrinsic rotation reversal on Alcator C-Mod. Plasmas on either side of the reversal exhibit different toroidal rotation profiles and therefore different turbulence characteristics despite the profiles of density and temperature, which are indistinguishable within measurement uncertainty. Elements of this bifurcation are also shown to persist for auxiliary heated L-modes. The deactivation of subdominant (in the linear growth rate and contribution to heat transport) ion temperature gradient and trapped electron mode instabilities is identified as the only possible change in turbulence within a reduced quasilinear transport model across the reversal, which is consistent with the measured profiles and inferred heat and particle fluxes. Experimental constraints on a possible change from strong to weak turbulence, outside the description of the quasilinear model, are also discussed. These results indicate an explanation for the LOC/SOC transition that provides a mechanism for the hysteresis through the dynamics of subdominant modes and changes in their relative populations and does not involve a change in the most linearly unstable ion-scale drift-wave instability

Density functional theory studies of hydrogen bonding vibrations in sI gas hydrates

Abstract To analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 512 and six large cages of type 51262. We applied the density functional theory method to simulate the vibrational spectrum and normal modes of methane hydrates. In accord with our previous studies, we confirmed that two groups of hydrogen bond (H-bond) peaks (at around 291 and 210 cm−1) in the translational bands come from two kinds of intermolecular H-bond vibrational modes. This is the first investigation of H-bond vibrations in methane hydrates. The partial modes of CH4 were extracted. We found that the CH4 phonons in the translational region are below 180 cm−1 so that the influence of methane on the H-bond is insignificant. We proposed a new method to decompose gas hydrates via direct application of terahertz radiation to the H-bonds. Herein, we confirmed that CH4 molecules do not absorb this energy.</jats:p

Health-related quality of life as measured with EQ-5D among populations with and without specific chronic conditions: A population-based survey in Shaanxi province, China

© 2013 Tan et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.Introduction: The aim of this study was to examine health-related quality of life (HRQoL) as measured by EQ-5D and to investigate the influence of chronic conditions and other risk factors on HRQoL based on a distributed sample located in Shaanxi Province, China. Methods: A multi-stage stratified cluster sampling method was performed to select subjects. EQ-5D was employed to measure the HRQoL. The likelihood that individuals with selected chronic diseases would report any problem in the EQ-5D dimensions was calculated and tested relative to that of each of the two reference groups. Multivariable linear regression models were used to investigate factors associated with EQ VAS. Results: The most frequently reported problems involved pain/discomfort (8.8%) and anxiety/depression (7.6%). Nearly half of the respondents who reported problems in any of the five dimensions were chronic patients. Higher EQ VAS scores were associated with the male gender, higher level of education, employment, younger age, an urban area of residence, access to free medical service and higher levels of physical activity. Except for anemia, all the selected chronic diseases were indicative of a negative EQ VAS score. The three leading risk factors were cerebrovascular disease, cancer and mental disease. Increases in age, number of chronic conditions and frequency of physical activity were found to have a gradient effect. Conclusion: The results of the present work add to the volume of knowledge regarding population health status in this area, apart from the known health status using mortality and morbidity data. Medical, policy, social and individual attention should be given to the management of chronic diseases and improvement of HRQoL. Longitudinal studies must be performed to monitor changes in HRQoL and to permit evaluation of the outcomes of chronic disease intervention programs. © 2013 Tan et al.National Nature Science Foundation (No. 8107239

Histone deacetylase adaptation in single ventricle heart disease and a young animal model of right ventricular hypertrophy.

BackgroundHistone deacetylase (HDAC) inhibitors are promising therapeutics for various forms of cardiac diseases. The purpose of this study was to assess cardiac HDAC catalytic activity and expression in children with single ventricle (SV) heart disease of right ventricular morphology, as well as in a rodent model of right ventricular hypertrophy (RVH).MethodsHomogenates of right ventricle (RV) explants from non-failing controls and children born with a SV were assayed for HDAC catalytic activity and HDAC isoform expression. Postnatal 1-day-old rat pups were placed in hypoxic conditions, and echocardiographic analysis, gene expression, HDAC catalytic activity, and isoform expression studies of the RV were performed.ResultsClass I, IIa, and IIb HDAC catalytic activity and protein expression were elevated in the hearts of children born with a SV. Hypoxic neonatal rats demonstrated RVH, abnormal gene expression, elevated class I and class IIb HDAC catalytic activity, and protein expression in the RV compared with those in the control.ConclusionsThese data suggest that myocardial HDAC adaptations occur in the SV heart and could represent a novel therapeutic target. Although further characterization of the hypoxic neonatal rat is needed, this animal model may be suitable for preclinical investigations of pediatric RV disease and could serve as a useful model for future mechanistic studies

Digenean parasites of Chinese marine fishes: a list of species, hosts and geographical distribution

In the literature, 630 species of Digenea (Trematoda) have been reported from Chinese marine fishes. These belong to 209 genera and 35 families. The names of these species, along with their hosts, geographical distribution and records, are listed in this paper

Spectral correlations in a random distributed feedback fibre laser

Random distributed feedback fibre lasers belong to the class of random lasers, where the feedback is provided by amplified Rayleigh scattering on sub-micron refractive index inhomogenities randomly distributed over the fibre length. Despite the elastic nature of Rayleigh scattering, the feedback mechanism has been insofar deemed incoherent, which corresponds to the commonly observed smooth generation spectra. Here, using a real-time spectral measurement technique based on a scanning Fabry-Pérot interferometer, we observe long-living narrowband components in the random fibre laser's spectrum. Statistical analysis of the ∼104 single-scan spectra reveals a preferential interspacing for the components and their anticorrelation in intensities. Furthermore, using mutual information analysis, we confirm the existence of nonlinear correlations between different parts of the random fibre laser spectra. The existence of such narrowband spectral components, together with their observed correlations, establishes a long-missing parallel between the fields of random fibre lasers and conventional random lasers

Asian Society of Gynecologic Oncology International Workshop 2014

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Guillain-Barré syndrome: a century of progress

In 1916, Guillain, Barré and Strohl reported on two cases of acute flaccid paralysis with high cerebrospinal fluid protein levels and normal cell counts — novel findings that identified the disease we now know as Guillain–Barré syndrome (GBS). 100 years on, we have made great progress with the clinical and pathological characterization of GBS. Early clinicopathological and animal studies indicated that GBS was an immune-mediated demyelinating disorder, and that severe GBS could result in secondary axonal injury; the current treatments of plasma exchange and intravenous immunoglobulin, which were developed in the 1980s, are based on this premise. Subsequent work has, however, shown that primary axonal injury can be the underlying disease. The association of Campylobacter jejuni strains has led to confirmation that anti-ganglioside antibodies are pathogenic and that axonal GBS involves an antibody and complement-mediated disruption of nodes of Ranvier, neuromuscular junctions and other neuronal and glial membranes. Now, ongoing clinical trials of the complement inhibitor eculizumab are the first targeted immunotherapy in GBS