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https://www.readbyqxmd.com/read/28650584/matched-molecular-pair-analysis-on-large-melting-point-datasets-a-big-data-perspective
#1
Michael Withnall, Hongming Chen, Igor V Tetko
A matched molecular pair (MMP) analysis was used to examine the change in melting point (MP) between pairs of similar molecules in a set of ca. 275k compounds. We found many cases where the change of MP (ΔMP) of compounds correlates with respect to changes in functional groups. In line with a previous study of Schultes et al, correlations between ΔMP and simple molecular descriptors, such as the number of hydrogen bond donors were identified. In using a larger dataset, covering a wider chemical space and range of melting points, we observed that this method remains stable and scales well with larger datasets: This MMP based method presents the opportunity for its use as a simple privacy-preserving technique to analyse large proprietary databases and share findings between participating groups...
June 26, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28648064/unraveling-the-magnesium-ion-intercalation-mechanism-in-vanadium-pentoxide-in-a-wet-organic-electrolyte-by-structural-determination
#2
Sung-Chul Lim, Jinhee Lee, Hunho H Kwak, Jongwook W Heo, Munseok S Chae, Docheon Ahn, Yun Hee Jang, Hochun Lee, Seung-Tae Hong
Magnesium batteries have received attention as a type of post-lithium-ion battery because of their potential advantages in cost and capacity. Among the host candidates for magnesium batteries, orthorhombic α-V2O5 is one of the most studied materials, and it shows a reversible magnesium intercalation with a high capacity especially in a wet organic electrolyte. Studies by several groups during the last two decades have demonstrated that water plays some important roles in getting higher capacity. Very recently, proton intercalation was evidenced mainly using nuclear resonance spectroscopy...
June 24, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28646580/biosimilars-for-psoriasis-worldwide-overview-of-regulatory-guidelines-uptake-and-implications-for-dermatology-clinical-practice
#3
REVIEW
A D Cohen, J J Wu, L Puig, S Chimenti, R Vender, M Rajagopalan, R Romiti, C de la Cruz, L Skov, C Zachariae, H S Young, P Foley, J M van der Walt, L Naldi, A Blauvelt
The introduction of biologic drugs for the treatment of patients with psoriasis has revolutionized treatment paradigms and enabled numerous patients to achieve disease control with an acceptable safety profile. However, the high cost of biologics limits access to these medications for the majority of patients worldwide. In recent years, the introduction of biosimilars for inflammatory diseases has become a fast evolving field. The future use of biosimilars offers the potential for decreased cost and increased access to biologic drugs for patients with psoriasis...
June 24, 2017: British Journal of Dermatology
https://www.readbyqxmd.com/read/28646406/podocytes-and-the-quest-for-precision-medicines-for-kidney-diseases
#4
REVIEW
Peter Mundel
In this review, I describe a 30-year journey in the quest for precision medicines for patients with kidney diseases. In 1987, when I started my reseach career, most scientists studying glomerular disease biology were focused on mesangial cells. The crucial role of the podocyte in many kidney diseases characterized by proteinuria, including focal segmental glomerulosclerosis (FSGS) and diabetic nephropathy, had not yet been recognized. We were not aware of genetic causes or drivers of kidney diseases nor of molecular markers and cell culture systems for mechanistic studies of podocyte biology...
June 23, 2017: Pflügers Archiv: European Journal of Physiology
https://www.readbyqxmd.com/read/28645536/imaging-genetics-of-schizophrenia-in-the-post-gwas-era
#5
REVIEW
Ayla Arslan
Imaging genetics is a research methodology studying the effect of genetic variation on brain structure, function, behavior, and risk for psychopathology. Since the early 2000s, imaging genetics has been increasingly used in the research of schizophrenia (SZ). SZ is a severe mental disorder with no precise knowledge of its underlying neurobiology, however, new genetic and neurobiological data generate a climate for new avenues. The accumulating data of genome wide association studies (GWAS) continuously decode SZ risk genes...
June 20, 2017: Progress in Neuro-psychopharmacology & Biological Psychiatry
https://www.readbyqxmd.com/read/28641552/a-review-of-the-psychometric-properties-and-use-of-the-rheumatoid-arthritis-quality-of-life-questionnaire-raqol-in-clinical-research
#6
Alice Heaney, Jessica Stepanous, Matthew Rouse, Stephen P McKenna
BACKGROUND: Several patient-reported outcome measures (PROMs) have been used in studies of Rheumatoid Arthritis (RA). Most of these assess health-related quality of life (HRQL). The exception is the Rheumatoid Arthritis Quality of Life questionnaire (RAQoL). This scale measures the impact of RA and its treatment from the patient's perspective, making it suitable for determining the value patients gain from interventions. OBJECTIVE: This review collates literature reporting on the efficacy of the RAQoL as a measure of patient value in clinical studies...
June 14, 2017: Current Rheumatology Reviews
https://www.readbyqxmd.com/read/28641144/impact-of-saccharomyces-cerevisiae-and-torulaspora-delbrueckii-starter-cultures-on-cocoa-beans-fermentation
#7
Simonetta Visintin, Lacerda Ramos, Nara Batista, Paola Dolci, Freitas Schwan, Luca Cocolin
Aim of this work was to study the impact of mixed cultures of Saccharomyces cerevisiae and Torulaspora delbrueckii and T. delbrueckii monoculture on the fermentation process conducted on two different cocoa hybrids, PS1319 and SJ02, in Bahia, Brazil. This was performed throughout studying physico-chemical changes during the fermentation process and analyzing volatile compounds and sensory analysis of chocolates. (GTG)5-PCR fingerprinting was used to type isolates at strain level allowing to assess the implantation of the starter cultures added...
June 7, 2017: International Journal of Food Microbiology
https://www.readbyqxmd.com/read/28639162/bacterial-genome-sequencing-in-clinical-microbiology-a-pathogen-oriented-review
#8
REVIEW
F Tagini, G Greub
In recent years, whole-genome sequencing (WGS) has been perceived as a technology with the potential to revolutionise clinical microbiology. Herein, we reviewed the literature on the use of WGS for the most commonly encountered pathogens in clinical microbiology laboratories: Escherichia coli and other Enterobacteriaceae, Staphylococcus aureus and coagulase-negative staphylococci, streptococci and enterococci, mycobacteria and Chlamydia trachomatis. For each pathogen group, we focused on five different aspects: the genome characteristics, the most common genomic approaches and the clinical uses of WGS for (i) typing and outbreak analysis, (ii) virulence investigation and (iii) in silico antimicrobial susceptibility testing...
June 21, 2017: European Journal of Clinical Microbiology & Infectious Diseases
https://www.readbyqxmd.com/read/28638442/computational-dynamic-approaches-for-temporal-omics-data-with-applications-to-systems-medicine
#9
REVIEW
Yulan Liang, Arpad Kelemen
Modeling and predicting biological dynamic systems and simultaneously estimating the kinetic structural and functional parameters are extremely important in systems and computational biology. This is key for understanding the complexity of the human health, drug response, disease susceptibility and pathogenesis for systems medicine. Temporal omics data used to measure the dynamic biological systems are essentials to discover complex biological interactions and clinical mechanism and causations. However, the delineation of the possible associations and causalities of genes, proteins, metabolites, cells and other biological entities from high throughput time course omics data is challenging for which conventional experimental techniques are not suited in the big omics era...
2017: BioData Mining
https://www.readbyqxmd.com/read/28637301/eden-evolutionary-dynamics-within-environments
#10
Philipp C Münch, Bärbel Stecher, Alice C McHardy
Summary: Metagenomics revolutionized the field of microbial ecology, giving access to Gb-sized datasets of microbial communities under natural conditions. This enables fine-grained analyses of the functions of community members, studies of their association with phenotypes and environments, as well as of their microevolution and adaptation to changing environmental conditions. However, phylogenetic methods for studying adaptation and evolutionary dynamics are not able to cope with big data...
June 16, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28635982/research-ethics-in-big-data
#11
Marilyn J Hammer
The ethical conduct of research includes, in part, patient agreement to participate in studies and the protection of health information. In the evolving world of data science and the accessibility of large quantities of web-based data created by millions of individuals, novel methodologic approaches to answering research questions are emerging. This article explores research ethics in the context of big data.
May 1, 2017: Oncology Nursing Forum
https://www.readbyqxmd.com/read/28632968/perspective-on-precision-medicine-in-oncology
#12
Tali M Johnson
The topic of precision medicine is increasingly more prevalent in the general medical literature with oncology research leading the way. Many factors, such as, availability of targeted drugs, advances in laboratory science, and improved information systems, converged to make precision medicine research possible on a large scale at the National Cancer Institute. The resultant big data will spur new kinds of research in the decades to come, but until then, all clinicians are challenged to make sense of an overabundance of information when managing individual patients...
June 20, 2017: Pharmacotherapy
https://www.readbyqxmd.com/read/28632444/the-structural-consequences-of-big-data-driven-education
#13
Elana Zeide
Educators and commenters who evaluate big data-driven learning environments focus on specific questions: whether automated education platforms improve learning outcomes, invade student privacy, and promote equality. This article puts aside separate unresolved-and perhaps unresolvable-issues regarding the concrete effects of specific technologies. It instead examines how big data-driven tools alter the structure of schools' pedagogical decision-making, and, in doing so, change fundamental aspects of America's education enterprise...
June 2017: Big Data
https://www.readbyqxmd.com/read/28632443/diversity-in-big-data-a-review
#14
Marina Drosou, H V Jagadish, Evaggelia Pitoura, Julia Stoyanovich
Big data technology offers unprecedented opportunities to society as a whole and also to its individual members. At the same time, this technology poses significant risks to those it overlooks. In this article, we give an overview of recent technical work on diversity, particularly in selection tasks, discuss connections between diversity and fairness, and identify promising directions for future work that will position diversity as an important component of a data-responsible society. We argue that diversity should come to the forefront of our discourse, for reasons that are both ethical-to mitigate the risks of exclusion-and utilitarian, to enable more powerful, accurate, and engaging data analysis and use...
June 2017: Big Data
https://www.readbyqxmd.com/read/28632441/research-dilemmas-with-behavioral-big-data
#15
Galit Shmueli
Behavioral big data (BBD) refers to very large and rich multidimensional data sets on human and social behaviors, actions, and interactions, which have become available to companies, governments, and researchers. A growing number of researchers in social science and management fields acquire and analyze BBD for the purpose of extracting knowledge and scientific discoveries. However, the relationships between the researcher, data, subjects, and research questions differ in the BBD context compared to traditional behavioral data...
June 2017: Big Data
https://www.readbyqxmd.com/read/28632439/call-for-papers-special-issue-on-computational-propaganda-and-political-big-data
#16
Philip N Howard, Gillian Bolsover
No abstract text is available yet for this article.
June 2017: Big Data
https://www.readbyqxmd.com/read/28632437/conscientious-classification-a-data-scientist-s-guide-to-discrimination-aware-classification
#17
Brian d'Alessandro, Cathy O'Neil, Tom LaGatta
Recent research has helped to cultivate growing awareness that machine-learning systems fueled by big data can create or exacerbate troubling disparities in society. Much of this research comes from outside of the practicing data science community, leaving its members with little concrete guidance to proactively address these concerns. This article introduces issues of discrimination to the data science community on its own terms. In it, we tour the familiar data-mining process while providing a taxonomy of common practices that have the potential to produce unintended discrimination...
June 2017: Big Data
https://www.readbyqxmd.com/read/28631978/structural-and-predictive-properties-of-the-emotional-quotient-inventory-youth-version-short-form-eq-i-yv-s
#18
Sarah K Davis, Michael Wigelsworth
Emotional intelligence (EI) is a popular construct with concentrated areas of application in education and health contexts. There is a need for reliable and valid measurement of EI in young people, with brief yet sensitive measures of the construct preferable for use in time-limited settings. However, the proliferation of EI measures has often outpaced rigorous psychometric evaluation (Gignac, 2009 ). Using data from 849 adolescents (407 females, 422 males) aged 11 to 16 years (M age 13.4, SD = 1.2 years), this article systematically examines the structural and predictive properties of a frequently employed measure of adolescent trait EI-the Emotional Quotient Inventory Youth Version-Short Form (EQ-i:YV[S]); Bar-On & Parker, 2000 )...
March 2, 2017: Journal of Personality Assessment
https://www.readbyqxmd.com/read/28629975/anatomical-and-functional-properties-of-the-foot-and-leg-representation-in-areas-3b-1-and-2-of-primary-somatosensory-cortex-in-humans-a-7t-fmri-study
#19
Michel Akselrod, Roberto Martuzzi, Andrea Serino, Wietske van der Zwaag, Roger Gassert, Olaf Blanke
Primary somatosensory cortex (S1) processes somatosensory information and is composed of multiple subregions. In particular, tactile information from the skin is encoded in three subregions, namely Brodmann areas (BAs) 3b, 1 and 2, with each area representing a complete map of the contralateral body. Although, much is known about the somatotopic organization of the hand in human S1, less research has been carried out regarding the somatotopic maps of the foot and leg in S1. Moreover, a latero-medial S1 organization along the superior part of the postcentral gyrus has been reported when moving from hip to toes, yet to date there is no study investigating leg/foot maps within the different subregions of S1...
June 16, 2017: NeuroImage
https://www.readbyqxmd.com/read/28629410/he-s-just-content-to-sit-a-qualitative-study-of-mothers-perceptions-of-infant-obesity-and-physical-activity
#20
Danae Dinkel, Kailey Snyder, Anastasia Kyvelidou, Victoria Molfese
BACKGROUND: Rates of obesity among children ages zero to five are rapidly increasing. Greater efforts are needed to promote healthy behaviors of young children. Mothers are especially important targets for promoting health as mothers' views play a vital role in helping their children foster healthy habits from an early age. Research has found parents' views of infants' weight may influence their feeding practices; however, limited research has explored mothers' view of infants' weight in relation to the promotion of physical activity...
June 19, 2017: BMC Public Health
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