bluuebunny/crossref_metadata_2025_split huggingface dataset:
Controlling morphological parameters of a nanotubular TiO2 coating layer prepared by anodic oxidation
Authors: Marchezini Elisa , Oliveira Fernanda P , Lopes Rafael , Almeida Tatiane , Gastelois Pedro L , Martins Maximiliano D 
Published: January 2020

Abstract
A promising modification route to improve osseointegration of dental and medical titanium devices is a nanostructured titanium oxide coating layer in the form of self-ordered vertically aligned nanotubes (or nanotubular TiO2). In this work, we report a detailed investigation of nanotubular TiO2 coating layer on metallic Ti substrate prepared by anodic oxidation. The main goal was to determine an optimized and reproducible route to produce a nanotubular TiO2 layer with homogenous morphology, narrow distribution and accurate control of the nanotube diameter. The influence of electrolyte temperature, anodizing time and applied voltage were studied, comparing three different electrolytes: 1.5 wt% HF, 0.5 wt% HF, and 0.5 wt% HF + 1 mol l−1 H3PO4. Samples were analyzed by SEM, EDS, FIB, and XPS techniques. The most favorable result was achieved by using 0.5 wt% HF + 1 mol l−1 H3PO4 electrolyte, for anodizing time of about 90 min, temperature of 20 °C, and anodizing potential from 1 to 25 V. Using these parameters, a uniform self-organized nanotubular TiO2 layer was prepared with a fine control of the nanotube diameter value over a wide range (10 to 100 nm).
Palm kernel oil polyol based shape memory polyurethane: effect of polycaprolactone and polyethylene glycol as soft segment
Authors: Trinh Nguyen Hoang , Jaafar Mariatti , Xuan Viet Cao , Ahmad Zubir Syazana 
Published: January 2020

Abstract
Shape memory polyurethane (SMPU) with its outstanding characteristics is categorized as smart materials and has been utilized in a wide range of applications. In this study, a series of palm kernel oil polyol (PKOp) - based SMPU with the combination of polycaprolactone (PCL) and polyethylene glycol (PEG) as soft segment was synthesized and characterized for the first time. The synthesized SMPUs were examined via several techniques such as Fourier transform infrared, x-ray diffraction, thermal analysis, tensile and shape memory test. The combination of PCL and PEG in PKOp—based SMPU has overcome the drawbacks of PKOp—based PU with only PCL or PEG as soft segment. PU-PCL4PEG4 exhibited tensile strength, Young’s modulus, and shape fixity of 5.7 MPa, 53.9 MPa, and 97%, respectively. For the variation of PEG molar ratio, PU-0.6PEG demonstrated good modulus (151.3 MPa) and shape fixity (99%) but its tensile strength and tensile strain at break were compromised as compared to other samples.
Towards highly efficient thin-film solar cells with a graded-bandgap CZTSSe layer
Authors: Ahmad Faiz , Lakhtakia Akhlesh , Anderson Tom H , Monk Peter B 
Published: January 2020

Abstract
A coupled optoelectronic model was implemented along with the differential evolution algorithm to assess the efficacy of grading the bandgap of the Cu2ZnSn(S
ξ
Se1–ξ
)4 (CZTSSe) layer for enhancing the power conversion efficiency of thin-film CZTSSe solar cells. Both linearly and sinusoidally graded bandgaps were examined, with the molybdenum backreflector in the solar cell being either planar or periodically corrugated. Whereas an optimally graded bandgap can dramatically enhance the efficiency, the effect of periodically corrugating the backreflector is modest at best. An efficiency of 21.74% is predicted with sinusoidal grading of a 870 nm thick CZTSSe layer, in comparison to 12.6% efficiency achieved experimentally with a 2200 nm thick homogeneous CZTSSe layer. High electron-hole-pair generation rates in the narrow-bandgap regions and a high open-circuit voltage due to a wider bandgap close to the front and rear faces of the CZTSSe layer are responsible for the high enhancement of efficiency.
Polymethyl Methacrylate (PMMA) in the Treatment of a Case of Hemifacial Microsomia
Authors: Milhomem Anália Cirqueira , Jorge Isabella Mendes de Souza , Costa Eduardo Luiz da , Vinaud Marina Clare , Lino Júnior Ruy de Souza 
Published: January 2020

Abstract

Hemifacial microsomia (HMF) is a morphological alteration characterized by facial deformities. These alterations are a consequence of a congenital anomalous development of the first and second branchial arches. It may present a genetic or environmental origin or a mixture of both and is considered mostly multifactorial. The clinical presentation varies; however, some characteristics are predominant such as unilateral mandible hypoplasia, agenesis or malformation of the auricular pavilion, and agenesis or malformation of the eye globe. The aim of this paper was to report a clinical case of a patient with late diagnosis of HMF which presented multiple deformities and received treatment with polymethyl methacrylate (PMMA) implant in different concentrations. Aiming for facial harmony, the PMMA implant occurred in the following regions: canine fossa, nasolabial sulcus, mandible, Bichat Ball, chin outline, lip contour, nose base, columella, nose tip, and dorsum. The treatment resulted in significant improvement in the facial symmetry.

Level of Evidence: 5
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions
Authors: Shen Chao , Hu Ye , Wang Zhe , Zhang Xujun , Zhong Haiyang , Wang Gaoang , Yao Xiaojun , Xu Lei , Cao Dongsheng , Hou Tingjun 
Published: January 2020

AbstractHow to accurately estimate protein–ligand binding affinity remains a key challenge in computer-aided drug design (CADD). In many cases, it has been shown that the binding affinities predicted by classical scoring functions (SFs) cannot correlate well with experimentally measured biological activities. In the past few years, machine learning (ML)-based SFs have gradually emerged as potential alternatives and outperformed classical SFs in a series of studies. In this study, to better recognize the potential of classical SFs, we have conducted a comparative assessment of 25 commonly used SFs. Accordingly, the scoring power was systematically estimated by using the state-of-the-art ML methods that replaced the original multiple linear regression method to refit individual energy terms. The results show that the newly-developed ML-based SFs consistently performed better than classical ones. In particular, gradient boosting decision tree (GBDT) and random forest (RF) achieved the best predictions in most cases. The newly-developed ML-based SFs were also tested on another benchmark modified from PDBbind v2007, and the impacts of structural and sequence similarities were evaluated. The results indicated that the superiority of the ML-based SFs could be fully guaranteed when sufficient similar targets were contained in the training set. Moreover, the effect of the combinations of features from multiple SFs was explored, and the results indicated that combining NNscore2.0 with one to four other classical SFs could yield the best scoring power. However, it was not applicable to derive a generic target-specific SF or SF combination.
Domain-adversarial multi-task framework for novel therapeutic property prediction of compounds
Authors: Xie Lingwei , He Song , Zhang Zhongnan , Lin Kunhui , Bo Xiaochen , Yang Shu , Feng Boyuan , Wan Kun , Yang Kang , Yang Jie , Ding Yufei 
Published: January 2020

Abstract

Motivation
With the rapid development of high-throughput technologies, parallel acquisition of large-scale drug-informatics data provides significant opportunities to improve pharmaceutical research and development. One important application is the purpose prediction of small-molecule compounds with the objective of specifying the therapeutic properties of extensive purpose-unknown compounds and repurposing the novel therapeutic properties of FDA-approved drugs. Such a problem is extremely challenging because compound attributes include heterogeneous data with various feature patterns, such as drug fingerprints, drug physicochemical properties and drug perturbation gene expressions. Moreover, there is a complex non-linear dependency among heterogeneous data. In this study, we propose a novel domain-adversarial multi-task framework for integrating shared knowledge from multiple domains. The framework first uses an adversarial strategy to learn target representations and then models non-linear dependency among several domains.

Results
Experiments on two real-world datasets illustrate that our approach achieves an obvious improvement over competitive baselines. The novel therapeutic properties of purpose-unknown compounds that we predicted have been widely reported or brought to clinics. Furthermore, our framework can integrate various attributes beyond the three domains examined herein and can be applied in industry for screening significant numbers of small-molecule drug candidates.

Availability and implementation
The source code and datasets are available at https://github.com/JohnnyY8/DAMT-Model.

Supplementary information
Supplementary data are available at Bioinformatics online.
Estimation from cross-sectional data under a semiparametric truncation model
Authors: Heuchenne C , De Uña-Álvarez J , Laurent G 
Published: January 2020

Summary
Cross-sectional sampling is often used when investigating inter-event times, resulting in left-truncated and right-censored data. In this paper, we consider a semiparametric truncation model in which the truncating variable is assumed to belong to a certain parametric family. We examine two methods of estimating both the truncation and the lifetime distributions. We obtain asymptotic representations of the estimators for the lifetime distribution and establish their weak convergence. Both of the proposed estimators perform better than Wang’s (1991) nonparametric maximum likelihood estimator in terms of the integrated mean squared error, when the parametric family for the truncation is sufficiently close to its true distribution. The full likelihood approach is preferable to the conditional likelihood approach in estimating the lifetime distribution, though not necessarily the truncation distribution. In an application to Alzheimer’s disease data, hypothesis tests reject the uniform truncation distribution, but several other parametric models lead to similar behaviour of the truncation and lifetime distributions after disease onset.
Two distinct neuroanatomical subtypes of schizophrenia revealed using machine learning
Authors: Chand Ganesh B , Dwyer Dominic B , Erus Guray , Sotiras Aristeidis , Varol Erdem , Srinivasan Dhivya , Doshi Jimit , Pomponio Raymond , Pigoni Alessandro , Dazzan Paola , Kahn Rene S , Schnack Hugo G , Zanetti Marcus V , Meisenzahl Eva , Busatto Geraldo F , Crespo-Facorro Benedicto , Pantelis Christos , Wood Stephen J , Zhuo Chuanjun , Shinohara Russell T , Shou Haochang , Fan Yong , Gur Ruben C , Gur Raquel E , Satterthwaite Theodore D , Koutsouleris Nikolaos , Wolf Daniel H , Davatzikos Christos 
Published: January 2020

AbstractNeurobiological heterogeneity in schizophrenia is poorly understood and confounds current analyses. We investigated neuroanatomical subtypes in a multi-institutional multi-ethnic cohort, using novel semi-supervised machine learning methods designed to discover patterns associated with disease rather than normal anatomical variation. Structural MRI and clinical measures in established schizophrenia (n = 307) and healthy controls (n = 364) were analysed across three sites of PHENOM (Psychosis Heterogeneity Evaluated via Dimensional Neuroimaging) consortium. Regional volumetric measures of grey matter, white matter, and CSF were used to identify distinct and reproducible neuroanatomical subtypes of schizophrenia. Two distinct neuroanatomical subtypes were found. Subtype 1 showed widespread lower grey matter volumes, most prominent in thalamus, nucleus accumbens, medial temporal, medial prefrontal/frontal and insular cortices. Subtype 2 showed increased volume in the basal ganglia and internal capsule, and otherwise normal brain volumes. Grey matter volume correlated negatively with illness duration in Subtype 1 (r = −0.201, P = 0.016) but not in Subtype 2 (r = −0.045, P = 0.652), potentially indicating different underlying neuropathological processes. The subtypes did not differ in age (t = −1.603, df = 305, P = 0.109), sex (chi-square = 0.013, df = 1, P = 0.910), illness duration (t = −0.167, df = 277, P = 0.868), antipsychotic dose (t = −0.439, df = 210, P = 0.521), age of illness onset (t = −1.355, df = 277, P = 0.177), positive symptoms (t = 0.249, df = 289, P = 0.803), negative symptoms (t = 0.151, df = 289, P = 0.879), or antipsychotic type (chi-square = 6.670, df = 3, P = 0.083). Subtype 1 had lower educational attainment than Subtype 2 (chi-square = 6.389, df = 2, P = 0.041). In conclusion, we discovered two distinct and highly reproducible neuroanatomical subtypes. Subtype 1 displayed widespread volume reduction correlating with illness duration, and worse premorbid functioning. Subtype 2 had normal and stable anatomy, except for larger basal ganglia and internal capsule, not explained by antipsychotic dose. These subtypes challenge the notion that brain volume loss is a general feature of schizophrenia and suggest differential aetiologies. They can facilitate strategies for clinical trial enrichment and stratification, and precision diagnostics.
Evaluation of urinary metanephrine and normetanephrine enzyme immunoassay (ELISA) kits by comparison with isotope dilution mass spectrometry
Authors: Wolthers Bert G , Kema Ido P , Volmer Marcel , Wesemann Reinhard , Westermann Jürgen , Manz Bernhard 
Published: January 2020

Abstract
Determination of urinary 3-O-methylated catecholamines (metanephrines) is generally considered a principal test for the clinical chemical diagnosis of pheochromocytoma and is currently performed predominantly with chromatographic techniques such as gas–liquid chromatography and HPLC. Enzyme immunoassays based on microtiter plate technology have recently been developed for the quantitative determination of urinary metanephrine (M) and normetanephrine (NM). We compared the results for urinary M and NM determined by these ELISA methods with those obtained by a recently developed isotope dilution mass spectrometric method. From this comparative study we can conclude that the investigated ELISA methods are applicable in the quantification of urinary M and thus can be successfully used to establish the diagnosis of pheochromocytoma. These relatively simple methods can be executed in any clinical laboratory and in time may replace the present, more complicated, chromatographic techniques.
Association between genetic variations of apo AI-CIII-AIV cluster gene and hypertriglyceridemic subjects
Authors: Hong Seung Ho , Park Woo Hyun , Lee Chung Choo , Song Jung Han , Kim Jin Q 
Published: January 2020

AbstractSeveral studies have suggested that genetic variations of the apolipoprotein (apo) AI-CIII-AIV cluster gene are associated with hyperlipidemia or atherosclerosis. These investigations were carried out mainly with Caucasian groups; there have been few associated studies involving non-Caucasian groups. This study was conducted to elucidate the association between five restriction fragment length polymorphisms (RFLPs) of the apo AI-CIII-AIV cluster gene and Korean hypertriglyceridemic subjects. The rare allele frequencies of the XmnI and SstI polymorphic sites in the patients were significantly higher than those of the control group (P &lt;0.05). These two polymorphic sites had relation to linkage disequilibrium in the hypertriglyceridemic subjects (Δ = −0.2733). In addition, S2 allele frequency of the SstI RFLP in Koreans was more frequent than that of Caucasians reported previously. The rare allele of XmnI and SstI polymorphic sites was associated with increased triglyceride concentrations in the hypertriglyceridemic group (P &lt;0.005). Koreans have a much lower prevalence of hyperlipidemia than Caucasians. Nevertheless, this study showed a similar trend with results from Caucasian groups, thereby confirming that genetic variations of the apo AI-CIII-AIV cluster gene are likely to be significant markers for hypertriglyceridemic sub-jects. Thus, RFLP loci of the apo AI-CIII-AIV cluster gene may be a useful genetic marker for clinical or population studies.
Development of reverse dot-blot system for screening of mitochondrial DNA mutations associated with Leber hereditary optic atrophy
Authors: Schollen Els , Vandenberk Petra , Cassiman Jean-Jacques , Matthijs Gert 
Published: January 2020

AbstractWe developed a diagnostic test based on the reverse dot-blot principle, in which five mitochondrial point mutations responsible for Leber hereditary optic neuropathy (LHON) were screened simultaneously. A series of wild-type and mutant oligonucleotides representing each mutation were covalently bound to a single nylon membrane strip. The target sites were amplified in a multiplex PCR and the products were hybridized to the membrane. Detection is based on chemiluminescence. To test the developed assay, 47 patients suspected of having LHON were screened. In 11 cases (23%) the diagnosis of LHON could be confirmed (3460, 1; 9804, 1; 11778, 5; 14484, 3; 15257, 1). The results suggest that the clinical identification of the mitochondrial defect is not trivial and the availability of a rapid screening method simplifies the molecular analysis of these cases.
Assessing liver function and hyperbilirubinemia in the newborn
Authors: Rosenthal Philip 
Published: January 2020

AbstractIn clinical practice, “liver function” is assessed by either measuring the concentration of substances produced by the hepatocyte, measuring the serum content of substances that are changed by hepatocyte damage, evaluating the serum concentrations of substances released from the cells as a result of injury, assessing the ability of the liver to perform a metabolic task such as conjugation or detoxification, or by measuring enzyme activity and substrate content of the cell and its organelles. After birth, with cessation of placental function, the neonatal liver must assume many different tasks. Distinct developmental sequences rapidly progress for numerous hepatic functions as the newborn adapts to its environment. This manuscript is an attempt to provide guidelines for the evaluation and management of the newborn infant when assessing liver function and hyperbilirubinemia. These guidelines, like all sets of guidelines, are only recommendations and do not substitute for good clinical judgment based upon the individual circumstances of each patient.
Use of the laboratory in prediction of outcome in the high-risk newborn
Authors: Synnes Anne R 
Published: January 2020

AbstractThis paper reviews our ability to predict survival and neurodevelopmental outcome in the newborn period. Traditionally, prognosis is based on individual risk factors or disease states. The laboratory plays an important role in diagnosing some of these. For example, prenatal and newborn screening are important in the diagnosis of chromosomal abnormalities and inborn errors of metabolism. Abnormal bilirubin, glucose, and pH values in the newborn period are risk factors for death and abnormal neurodevelopment, and the degree of abnormality imparts additional information. Many newborns have multisystem disorders, and it is only when multiple variables are considered that outcome can be predicted. Three neonatal scores that incorporate multiple variables are discussed. Methodologic difficulties in determining outcome are reviewed and illustrated with survival and morbidity rates of very premature babies. The laboratory is one of many prognostic variables. The evaluation of how laboratory services are provided is difficult but important.
Bone sialoprotein in serum of patients with malignant bone diseases
Authors: Withold Wolfgang , Armbruster Franz P , Karmatschek Markus , Reinauer Hans 
Published: January 2020

AbstractBone sialoprotein (BS), a protein synthesized by osteoblasts and osteoclasts and highly modified posttranslationally, constitutes a predominant fraction of the noncollagenous organic matrix in human bone. We report an assessment of serum concentrations of BS in patients with malignant bone diseases. In patients with bone metastases (according to scintigraphic criteria), serum BS concentrations were greater than in patients without bone metastases (P &lt;0.05). However, ROC curve analysis revealed that serum BS was inferior to serum bone alkaline phosphatase in discriminating between patients with and without bone metastases. Patients with bone metastases showed a weak correlation between serum BS concentrations and bone formation markers. Only “traditional” markers of bone formation—but not BS—were correlated with urinary deoxypyridinoline (P &lt;0.01). Liver and kidney dysfunction had no significant influence on BS values in these patients (as assessed by analysis of variance; P &gt;0.05). In multiple myeloma patients treated with corticosteroids and bisphosphonates, BS concentrations were lower than in tumor patients without bone metastases (P &lt;0.001), and the correlation between BS concentrations and the number of bisphosphonate courses applied was significant (r = −0.578; P &lt;0.05). In postmenopausal women, serum BS concentrations averaged 142% greater than in premenopausal women. Further studies should be done, therefore, to elucidate whether serum BS is able to predict high bone turnover after menopause.
Receiver operating characteristic plots to evaluate Guthrie, Wallac, and Isolab phenylalanine kit performance for newborn phenylketonuria screening
Authors: Wang Stephen T , Pizzolato Sam , Demshar Helen P 
Published: January 2020

AbstractWe used ROC plots to evaluate the clinical performance of the Guthrie, Wallac, and Isolab assays for newborn phenylketonuria (PKU) screening and assessed the screening discriminatory power of these three assays by the area under the ROC plot, Youden’s J index, and the likelihood ratio. The use of these plots not only allows us to pinpoint the exact cutoff value in screening, but also provides a direct comparison of these three different assays in clinical outcome performance. The optimum cutoff for the newborn PKU screening is a blood phenylalanine concentration of 0.30, 0.27, and 0.18 mmol/L for the Guthrie, Wallac, and Isolab assays, respectively. We conclude that the Wallac and Isolab kits, like the Guthrie assay, are suitable for newborn PKU screening.
Prostate-specific antigen in serum during the menstrual cycle
Authors: Zarghami Nosratollah , Grass Linda , Sauter Edward R , Diamandis Eleftherios P 
Published: January 2020

AbstractWe previously found that prostate-specific antigen (PSA) expression in the female breast is regulated by steroid hormones and their receptors. We have now examined whether the PSA concentration in serum changes during the menstrual cycle of healthy women. Among 14 women studied, 3 had serum PSA ≥4 ng/L; their changes in PSA content during the menstrual cycle were studied in 7 informative cycles. We found that PSA concentrations in serum are highest during the mid- to late follicular phase, drop continuously with a half-life of 3–5 days between the late follicular phase and midcycle, and reach a minimum during the mid- to late luteal phase. PSA changes do not correlate with changes in lutropin (LH), follitropin (FSH), or estradiol concentrations. However, PSA peaks seem to follow the progesterone concentration peaks, with a delay of 10–12 days. Sera of some volunteers were tested for their ability to upregulate PSA protein and PSA mRNA in a tissue culture system based on the T-47D breast carcinoma cell line. Only sera obtained during the mid- to late luteal phase were able to upregulate the PSA mRNA and protein. In stimulation experiments in vitro, progesterone, but not LH, FSH, estradiol, human chorionic gonadotropin, prolactin, or growth hormone, was able to upregulate PSA mRNA and protein in the T-47D cell line. These data suggest that PSA is produced in a cyclical manner during the menstrual cycle.