bluuebunny/crossref_metadata_2025_split huggingface dataset:
Scalable Estimator of the Diversity for De Novo Molecular Generation Resulting in a More Robust QM Dataset (OD9) and a More Efficient Molecular Optimization.
Authors: Leguy Jules , Glavatskikh Marta , Cauchy Thomas , Mota Benoit Da 
Published: June 2021

Abstract
Chemical diversity is one of the key term when dealing with machine learning and molecular generation. This is particularly true for quantum chemical datasets. The composition of which should be done meticulously since the calculation is highly time demanding. Previously we have seen that the most known quantum chemical dataset QM9 lacks chemical diversity. As a consequence, ML models trained on QM9 showed generalizability shortcomings. In this paper we would like to present (i) a fast and generic method to evaluate chemical diversity, (ii) a new quantum chemical dataset of 435k molecules, OD9, that includes QM9 and new molecules generated with a diversity objective, (iii) an analysis of the diversity impact on unconstrained and goal-directed molecular generation on the example of QED optimization. Our innovative approach makes it possible to individually estimate the impact of a solution to the diversity of a set, allowing for effective incremental evaluation. In the first application, we will see how the diversity constraint allows us to generate more than a million of molecules that would efficiently complete the reference datasets. The compounds were calculated with DFT thanks to a collaborative effort through the QuChemPedIA@home BOINC project. With regard to goal-directed molecular generation, getting a high QED score is not complicated, but adding a little diversity can cut the number of calls to the evaluation function by a factor of ten.
Significant Long-term Variations in Left Ventricular Ejection Fraction Driven by Systemic Vascular Resistance Changes
Authors: MANDRY Damien , GIRERD Nicolas , LAMIRAL Zohra , HUTTIN Olivier , FILIPPETTI Laura , Emilien Micard , BEAUMONT Marine , MOTTOH Marie-Paule Bernadette NCHO , PACE Nathalie , ZANNAD Faïez , ROSSIGNOL Patrick , MARIE Pierre-Yves 
Published: June 2021

Abstract
This study aims to determine whether changes in vascular function parameters, such as systemic vascular resistance (SVR), might explain the significant changes in LV ejection fraction (EF) that may be observed over the long term in subjects with no evident health issues.Subjects with no evident health issues except for hypertension and obesity, underwent MRI with phase-contrast sequences at baseline and at a median follow-up of 5.2 years. Longitudinal changes in EF were analyzed with regard to concomitant changes in the vascular function parameters computed with an MRI flow-sequence.A total of 118 subjects (53±12 years) were included among whom, 52% were women, 26% had hypertension, and 52 % were obese. The longitudinal change in EF was inversely related to concomitant changes in mean and diastolic blood pressure (p=0.030 and p=0.027, respectively) and much more significantly so, in SVR (p<0.001). SVR changes were -8.08±9.21 and +8.14±8.28 mmHg.min.m2.L-1 respectively in subjects with significant increases (n=7) and decreases (n=10) in EF, and 3.32±7.53 mmHg.min.m2.L-1 in subjects with stable EF (n=100) (overall p<0.001). The EF variations of populations with no evident health issues, except for hypertension and obesity, are mostly driven by concomitant changes in arterial function rather than in LV contractility. Clinical Trial Registrations. NCT01716819 and NCT02430805 on the ClinicalTrials.gov site.
Comprehensive Genetic Evaluation of Children With Syndromic Craniosynostosis by a Combination of Cytogenetics, Multiplex Ligation-dependent Probe Amplification and Array-based Comparative Genomic Hybridisation
Authors: Delchev Trayan Nedyalkov , Hadjidekova Savina , Kathom Hadil , Bichev Stoyan , Veleva Tsvetina , Boneva Iliana , Avdjieva-Tzavella Daniela 
Published: June 2021

Abstract
Syndromic craniosynostosis (SC) is a genetically determined premature closure of one or more of the cranial sutures, which may result in severe dysmorphism, increased intracranial pressure along with many other clinical manifestations. The considerable risk of complications along with significant incidence makes these cranial deformations an important medical problem. Despite the efforts to clarify the pathogenesis of SC in recent years, its genetic aspects remain largely unknown.Aiming to elucidate the complex genetic etiology of syndromic craniosynostosis, we conducted an investigation of 39 children, screened systematically with a combination of conventional cytogenetic analysis, multiplex ligation-dependent probe amplification (MLPA) and array-based comparative genomic hybridisation (aCGH).Pathological findings were established in 15.3% (6/39) of the cases using aCGH, in 7.7% (3/39) using MLPA and 2.5% (1/39) using conventional karyotyping. About 12.8% (5/39) of the patients with normal karyotype carried submicroscopic chromosomal rearrangements. Duplications were found to be more common than deletions.Conclusion: The systematic genetic evaluation of children with SC revealed a high prevalence of submicrosopic chromosomal rearrangements (most commonly duplications and gain-of-function variations). This suggests the leading role of those defects in the pathogenesis of syndromic craniosynostosis. The genetic complexity of SC was reaffirmed by the discovery of pathological findings in various chromosomal regions. Certain genes were discussed in conjunction with craniosynostosis.
Abnormal Percent Amplitude of Fluctuation Changes in Patients With Monocular Blindness: a Resting-state Functional Magnetic Resonance Imaging Study
Authors: Yao Fan , Li Qiu-Yu , Shu Hui-Ye , Liang Rong-Bin , Pan Yi-Cong , Zhang Li-Juan , Ge Qian-Min , Shao Yi 
Published: June 2021

Abstract
Purpose: Previous studies on monocular blindness (MB) have mainly focused on concept and impact. The present study measured spontaneous brain activity in MB patients using the percentage of amplitude fluctuation (PerAF) method.Methods: Twenty-nine patients with MB (21 male and 8 female) and 29 age-, gender-, and weight-matched healthy controls (HCs) were recruited. All participants underwent resting state functional magnetic resonance imaging (rs-fMRI). The PerAF method was used to analyze the data and evaluate the spontaneous regional brain activity. The ability of PerAF values to distinguish patients with MB from HCs was analyzed using receiver operating characteristic (ROC) curves, and correlation analysis was used to assess the relationship between PerAF values of brain regions and the Hospital Anxiety and Depression Scale (HADS) scores.Results: PerAF values in Occipital_Mid_L/ Occipital_Mid_R/ Cingulum_Mid_L were significantly lower in patients with MB than in controls. Conversely, values in the Frontal_Sup_Orb_L / Frontal_Inf_Orb_L/ Temporal_Inf_L/ Frontal_Inf_Oper_L were significantly higher in MB patients than in HCs. And the AUC of ROC curves were follows: 0.904, (p＜0.0001; 95% CI: 0.830-0.978) for Frontal_Sup_Orb_L/ Frontal_Inf_Orb_L; Temporal_Inf_L 0.883, (p＜0.0001; 95% CI: 0.794-0.972); Frontal_Inf_Oper_L 0.964, (p＜0.0001; 95% CI: 0.924-1.000), and 0.893 (p＜0.0001; 95% CI: 0.812-0.973) for Occipital_Mid_L; Occipital_Mid_R 0.887, (p＜0.0001; 95% CI: 0.802-0.971); Cingulum_Mid_L 0.855, (p＜0.0001; 95% CI: 0.750-0.960).Conclusion: The results of our study show abnormal activity in some brain regions in patients with MB, indicating that these patients may be at risk of disorder related to these brain regions. These results may reflect the neuropathological mechanisms of MB and facilitate early MB diagnoses.
Strategies for the Purification of β-Clamp in Complex with the CTD of the DnaE of Pol III (α-Subunit)
Authors: Patoli Atif A. , Patoli Bushra B. 
Published: June 2021

Abstract
Structural information on replisome components is required to understand highly co-ordinated events during DNA replication and repair in Escherichia coli. We aimed to purify complexes involving the replicative polymerase α subunit (DnaE) and β-clamp processivity factor (DnaN). DnaN and 255 amino acids long 6xhis tagged C-terminal domain of DnaE bearing consensus iCBM (DnaE905hM ) were over-expressed in E. coli B834 cells separately. Beta-clamp was obtained in soluble fraction while DnaE905hM appeared in insoluble fraction. The insoluble fraction containing over-expressed DnaEΔ905hM was solubilized. The denatured DnaE905hM was bound to affinity column followed by on-column re-folding and binding of the β-clamp. The purification of the complex was achieved on size exclusion column. The expected composition of complexes was a single β-clamp dimer (81.2 kDa) with one DnaE905hM (26 kDa) predicted to elute at ~180 ml and a complex of β-clamp dimer and two molecules of DnaE905M, predicted to elute at ~175 ml. A sharp peak was observed eluting at 173 ml, with more poorly defined, broader peaks eluting at 155, 205 and 220 ml. The analysis through SDS PAGE and Western blot technique using alkaline-phosphatase-conjugated Mouse Anti-Hexa-His antibodies and rabbit polyclonal anti β-clamp IgG antibody indicated most intense band for β-clamp in fraction 21 and DnaE905hM in fraction 22, presumably reflecting monomeric forms of each protein. The presence of fainter bands of both the β-clamp and DnaE905hM throughout fractions 15 to 19, seemed to cover a wide range of potential stoichiometric of complexes.
Identification of prognostic immune-related lncRNA signature predicting the overall survival for colorectal cancer
Authors: Li Jianxin , Han Ting , Wang Xin , Wang Yinchun , Yang Qingqiang 
Published: June 2021

Abstract
Background

Long non-coding RNA (lncRNA) is an important regulator of gene expression and serves fundamental role in immune regulation. The present study aimed to develop a novel immune-related lncRNA signature to accurately assess the prognosis of patients with colorectal cancer (CRC).
Methods

Transcriptome data and clinical information of patients with CRC were downloaded from The Cancer Genome Atlas (TCGA), and the immune-related mRNAs were extracted from immunomodulatory gene datasets IMMUNE RESPONSE and IMMUNE SYSTEM PROCESS based on the Molecular Signatures Database (MSigDB). Then, the immune-related lncRNAs were identified by a correlation analysis between immune-related mRNAs and lncRNAs. Subsequently, univariate, lasso and multivariate Cox regression were used to identify an immune-related lncRNA signature in training cohort, and the predict ability of the signature was further confirmed in the testing cohort and the entire TCGA cohort. Finally, the lncRNA-mRNA co-expression network was established to explore the biological role of the immune-related lncRNA signature.
Results

In total, 272 Immune-related lncRNAs were identified, five of which were applied to construct an immune-related lncRNA signature based on univariate, lasso and multivariate Cox regression analyses. The signature divided patients with CRC into low- and high-risk groups, and patients with CRC in high-risk group had poorer overall survival than those in low-risk group. Univariate and multivariate Cox regression analyses confirmed that the signature could be an independent prognostic factor in human CRC. Furthermore, functional enrichment analysis revealed that the immune-related lncRNA signature was significantly enriched in immune process and tumor classical pathways.
Conclusions

The present study revealed that the novel immune-related lncRNA signature could be exploited as underlying molecular biomarkers and therapeutic targets for the patients with CRC.
Bioaugmentation of Bacillus amyloliquefaciens-Bacillus kochii co-cultivation to improve sensory qualities of flue-cured tobacco
Authors: Wu Xinying , Zhu Pengcheng , Li Dongliang , Zheng TianFei , Cai Wen , Li Jianghua , Zhang Baoyu , zhu Beibei , Zhang Juan , Du Guocheng 
Published: June 2021

Abstract
Flue-cured tobacco (FCT) with irritating and undesirable flavor must be treated with aging process. However, the spontaneous aging usually takes a very long time for the low efficiency. Bioaugmentation with functional strains is a promising method to improve FCT quality with high aging efficiency. To ease the adverse effect of excessive starch or protein content on the FCT quality, we screened B. amyloliquefaciens LB with high alpha-amylase and B. kochii SC with high neutral protease from the FCT microflora with the flow cytometry. The mono, co-culture of strains was subjected to solid-state fermentation with FCT. B. amyloliquefaciens monoculture at 2 days and B. kochii monoculture at 2.5 days achieved the optimum quality. B. amyloliquefaciens-B. kochii co-culture at a ratio of 3:1 fermenting for 2 days demonstrated a more comprehensive quality enhancement and higher functional enzyme activity than mono-cultivation. With the analysis of OPLS-DA model, there were 38 differential compounds between bioaugmentation samples. In co-cultivation, most of Maillard reaction products and terpenoid metabolites were at a higher level than other samples, which promoted an increase in aroma, softness and a decrease in irritation. This result was in line with our design about the quality enhancement of FCT with co-cultivation. In our study, we presented a promising bioaugmentation technique for changing the quality attributes of FCT in a short aging time.
Alterations of structural connectivity and structural co-variance network in focal cortical dysplasia
Authors: Lee Dong Ah , Lee Ho-Joon , Kim Hyung Chan , Park Kang Min 
Published: June 2021

Abstract
Background

The aim of this study was to investigate alterations in structural connectivity and structural co-variance network in patients with focal cortical dysplasia (FCD).
Methods

We enrolled 37 patients with FCD and 35 healthy controls. All subjects underwent brain MRI with the same scanner and with the same protocol, which included diffusion tensor imaging (DTI) and T1-weighted imaging. We analyzed the structural connectivity based on DTI, and structural co-variance network based on the structural volume with T1-weighted imaging. We created a connectivity matrix and obtained network measures from the matrix using the graph theory. We tested the difference in network measure between patients with FCD and healthy controls.
Results

In the structural connectivity analysis, we found that the local efficiency in patients with FCD was significantly lower than in healthy controls (2.390 vs. 2.578, p = 0.031). Structural co-variance network analysis revealed that the mean clustering coefficient, global efficiency, local efficiency, and transitivity were significantly decreased in patients with FCD compared to those in healthy controls (0.527 vs. 0.635, p = 0.036; 0.545 vs. 0.648, p = 0.026; 2.699 vs. 3.801, p = 0.019; 0.791 vs. 0.954, p = 0.026, respectively).
Conclusion

We demonstrate that there are significant alterations in structural connectivity, based on DTI, and structural co-variance network, based on the structural volume, in patients with FCD compared to healthy controls. These findings suggest that focal lesions with FCD could affect the whole-brain network and that FCD is a network disease.
Comparative Parameters of Occult and Multiple Brain Tumors In Human: The Implication for Therapy
Authors: Saganuwan Saganuwan Alhaji 
Published: June 2021

Abstract
Background
Brain cancer treatment is a difficult task, because of complex nature of physico-chemical properties of brain, central nervous system (cns) acting drugs and drug carriers.
Methods
In view of this, literatures were searched with a view to assessing comparative mathematical parameters of occult and multiple primary brain tumors and their therapeutic outcomes. A total of thirteen patients comprised of eight males and five females who had suffered either occult or multiple brain tumors were used for the study. Tumor parameters and their therapeutic prognoses were mathematically determined. The data were analyzed using a modified Kaplan-Meier method at 5 % level of significance.
Results
Findings have shown that occult tumors such as meningiosarcoma (65.4cm3), teratoma (268 cm3), solitary brain tumor (20.6–22.4 cm3) and gliosarcoma (31.1 cm3) as well as multiple primary brain tumors; meningioma/diffuse astrocytoma (47.7 cm3), glioblastoma multiforme/pituitary adenoma (164. 59 cm3) and planum sphenoidale meningioma/pituitary adenoma (26.52 cm3) are deadly. However solitary brain tumor (4.2 cm3), glioblastoma multiforme/pituitary adenoma (12.77 cm3) and multimeningioma/pituitary adenoma (0.70 cm3) have high survival rate. Generally tumor weight (4.2–144.0 g), tumor density (0.24–0.96), total population of tumor cells (9.5 x 108-2.5 x 1011, rate of tumor cell migration (1.10–48.0 cm2/yr) and tumor radius (0.55-4.0 cm) are relatively moderate to very high, signifying that occult brain tumors may generate faster and may be more difficult to treat chemotherapeutically, radiotherapeutically, immunologically and surgically. Brain tumors affect male and female of 2–79 years old.
Conclusions
The locations of tumors are parietal, temporal, frontal, thalamic, frontoparietal, stellar, and planum sphenoidale lobes. Both occult and multiple brain tumors are diagnosed when all forms of therapy would have been useless.
Potential relationship between high wall shear stress and plaque rupture causing acute coronary syndrome
Authors: Fukuyama Yusuke , Otake Hiromasa , Seike Fumiyasu , Kawamori Hiroyuki , Toba Takayoshi , Takahashi Yu , Sasabe Kyohei , Kimura Keisuke , Shite Junya , Kozuki Amane , Iwasaki Masamichi , Takaya Tomofumi , Yasuda Kazunori , Yamaguchi Osamu , Hirata Ken-ichi 
Published: June 2021

Abstract
Purpose: To investigate the detailed relationship between high wall shear stress (WSS) and plaque rupture (PR) in longitudinal and circumferential locations.Methods: Overall, 100 acute coronary syndrome (ACS) patients whose culprit lesions had PR documented by optical coherence tomography (OCT) were enrolled. Lesion-specific three-dimensional coronary artery models were created using OCT data. At the ruptured portion, tracing of the luminal edge of the residual fibrous cap was smoothly extrapolated to reconstruct the luminal contour before PR. Then, WSS was computed from computational fluid dynamics analysis. PR was classified into central-PR and lateral-PR according to the disrupted fibrous cap location.Results: In the longitudinal 3-mm segmental analysis, multivariate analysis demonstrated that higher WSS in the upstream segment was independently associated with Upstream-PR and a thinner fibrous cap was independently associated with Downstream-PR. In PR cross-sections, PR region had a significantly higher average WSS than the non-PR region. In the cross-sectional analysis, peak WSS was most frequently observed in the lateral region (66.7%) in lateral-PR, whereas that in central-PR was most frequently observed in the central region (70%). Multivariate analysis demonstrated that the presence of peak WSS at the lateral region, thinner broken fibrous cap, and larger lumen area were independently associated with lateral-PR, while the presence of peak WSS at the central region and thicker broken fibrous cap were independently associated with central-PR.Conclusions: A combined approach with computational fluid dynamics simulation and morphological plaque evaluation by OCT might help predict future PR-induced ACS events.
The relevance of baseline symptom burden in advanced gastroesophageal cancer to treatment toxicity assessment
Authors: Baxter Mark A , Petty Russell D 
Published: June 2021

Abstract
Advanced gastroesophageal adenocarcinoma (GOA) is a poor prognosis disease associated with significant symptom burden at diagnosis. In this post-hoc analysis of the GO2 trial, we report the baseline symptom burden in the GOA patient cohort. We also demonstrate that by taking pre-treatment symptom burden into consideration, observed treatment related toxicity is significantly lower. We conclude that the reported perceived impact of treatment on toxicity in the GO2 trial was largely driven by baseline disease symptom burden. We propose a need for better methods of reported treatment toxicity in high symptom disease.
Complementary Food Hygiene Practice among Mothers or Caregivers in Bale Zone, Southeast Ethiopia: A Community Based Cross-Sectional Study
Authors: Bedada Shumi , Tegegne Mekonnen , Benti Tomas 
Published: June 2021

Abstract
Introduction:

Diarrhea and other foodborne diseases are a major public health problem which predominantly affects infants and young children. Appropriate complementary food hygiene practice is very important to reduce the prevalence of foodborne illnesses among children. This study is aimed to assess complementary food hygiene practices among mothers of children aged 6–23 months.
Methods

A community based cross-sectional study was conducted in Robe town. Sample of 517 mother-child pairs were selected using systematic sampling techniques. Data was collected using pre-tested and structured questionnaire. Each variable were described by using the frequency and percentage. Bivariate and multivariate logistic regression analyses were used to identify factors associated with complementary food hygiene practice score. Odds ratios with 95% confidence interval were used to assess level of significance.
Results

From a total of 508 mothers that were interviewed, 55% of them scored above the mean score of food hygiene practices. Mothers had higher odds to practice good food hygiene measures than those of aged 6–11 months. Mothers whose child attends growth monitoring session practice good food hygiene than their counterpart. Mothers having media exposure, and having knowledge on critical times of hand washing practice relatively good food hygiene measures. Among food hygiene measures; handwashing practice with water and soap were low before eating food, before feeding children and before preparing food when compared with after visiting toilet and touching dirt.
Conclusions

The study identified food hygiene practices in the current study area were mainly associated with child age, growth monitoring follow-up, maternal awareness about critical times of hand washing, and media exposure. Improving knowledge of mothers on critical times of handwashing, strengthening growth monitoring follow-up and media promotion are important measures to improve food hygiene practices among mothers of infants and young children.
Transformasi Ruang pada Rumah Pengrajin Gerabah di Desa Pagerjurang, Paseban, Bayat, Klaten
Authors: Pintra Azka , Rahmi Dwita Hadi 
Published: June 2021

Title: Space Transformation in Pottery Craftsman’s House in Pagerjurang Village, Paseban, Bayat, Klaten

The development of the city of Klaten from year to year has experienced rapidly, it affects all the districts in it, one of which is the Bayat district. Besides in Bayat is also a pottery and religious tourism village. Many people from outside the city visit here. This has made changes and developments in the houses in Bayat. Paseban Village is a village of pottery in Bayat and the majority of the population earns income as pottery artisans. Changes to the layout of the house in Paseban certainly have many factors that influence it. The pattern of home development in Paseban was not all the livelihoods of artisans. It is intended that there is a change in the function of space which was previously used as a dwelling only and now is changing into functions for making pottery. The existence of these changes wants to see what factors influence it. This study uses a qualitative deductive approach, where research is based on a theoretical foundation as a tool for field data collection. Researchers used questionnaires and interviews with Paseban villagers to obtain spatial transformation data. The current condition of the pottery craftsmen's house is seen from the physical form of the house is quite modern, but there are still houses that are still traditional. From interviews with the village head of Paseban, almost 90% have changed.