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https://www.readbyqxmd.com/read/28440302/performance-of-machine-learning-scoring-functions-in-structure-based-virtual-screening
#1
Maciej Wójcikowski, Pedro J Ballester, Pawel Siedlecki
Classical scoring functions have reached a plateau in their performance in virtual screening and binding affinity prediction. Recently, machine-learning scoring functions trained on protein-ligand complexes have shown great promise in small tailored studies. They have also raised controversy, specifically concerning model overfitting and applicability to novel targets. Here we provide a new ready-to-use scoring function (RF-Score-VS) trained on 15 426 active and 893 897 inactive molecules docked to a set of 102 targets...
April 25, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28435756/identifying-barriers-in-the-use-of-electronic-health-records-in-hawai-i
#2
Faith D Hamamura, Kelley Withy, Kira Hughes
Hawai'i faces unique challenges to Electronic Health Record (EHR) adoption due to physician shortages, a widespread distribution of Medically Underserved Areas and Populations (MUA/P), and a higher percentage of small independent practices. However, research on EHR adoption in Hawai'i is limited. To address this gap, this article examines the current state of EHR in Hawai'i, the barriers to adoption, and the future of Health Information Technology (HIT) initiatives to improve the health of Hawai'i's people...
March 2017: Hawai'i Journal of Medicine & Public Health: a Journal of Asia Pacific Medicine & Public Health
https://www.readbyqxmd.com/read/28430758/the-refractive-error-of-professional-baseball-players
#3
Daniel M Laby, David G Kirschen
PURPOSE: High levels of visual acuity are required to hit a baseball effectively. Research has shown that any decrease in vision is likely caused by low-order optical aberrations. This study is designed to validate the SVOne autorefractor, and describe the amount and type, of low-order optical aberrations present in a large cohort of professional baseball players. METHODS: A retrospective chart review on the 608 Major League Baseball players evaluated during the 2016 Spring Training Season was performed...
May 2017: Optometry and Vision Science: Official Publication of the American Academy of Optometry
https://www.readbyqxmd.com/read/28403297/knowledge-of-the-nursing-team-on-pressure-ulcer-prevention
#4
Nariani Souza Galvão, Maria Alice Barbosa Serique, Vera Lúcia Conceição de Gouveia Santos, Paula Cristina Nogueira
OBJECTIVE: describe and analyze the nursing team's knowledge about classification, evaluation and measures to prevent pressure ulcers (PU) in patients hospitalized in the ICU of a teaching hospital in the city of Manaus. METHOD: a descriptive and exploratory study was conducted after approval by a research ethics committee. Data were collected using a validated instrument. The study sample was made up of 40 nursing staff members, of whom 14 were nurses and 26 were nursing technicians/aides...
April 2017: Revista Brasileira de Enfermagem
https://www.readbyqxmd.com/read/28398944/alpine-skiing-as-winter-time-high-intensity-training
#5
Thomas Stöggl, Christoph Schwarzl, Edith E Müller, Masaru Nagasaki, Julia Stöggl, Martin Schönfelder, Josef Niebauer
INTRODUCTION: To counteract the winter activity deficit, we set out to analyze cardiorespiratory and metabolic responses of two high intensity training (HIT) protocols during alpine skiing (AS), cross-country skiing (XCS) and indoor cycling (IC) and the effects of sex, age and fitness level in this comparison. METHODS: Nineteen healthy subjects (two age and fitness groups, both sexes) performed AS, XCS, and IC with measurements of oxygen uptake (VO2), energy expenditure (EE), heart rate (HR), lactate, blood glucose and rate of perceived exertion, determined during 4-min of continuous high intensity (HITc: 90% HRmax for XCS and IC or short turn skiing during AS) or 10-min intermittent HIT [HITint: 5x1' high intensity (>90% HRmax or short turn skiing), 1' active recovery]...
April 11, 2017: Medicine and Science in Sports and Exercise
https://www.readbyqxmd.com/read/28384344/the-influence-of-the-negative-positive-ratio-and-screening-database-size-on-the-performance-of-machine-learning-based-virtual-screening
#6
Rafał Kurczab, Andrzej J Bojarski
The machine learning-based virtual screening of molecular databases is a commonly used approach to identify hits. However, many aspects associated with training predictive models can influence the final performance and, consequently, the number of hits found. Thus, we performed a systematic study of the simultaneous influence of the proportion of negatives to positives in the testing set, the size of screening databases and the type of molecular representations on the effectiveness of classification. The results obtained for eight protein targets, five machine learning algorithms (SMO, Naïve Bayes, Ibk, J48 and Random Forest), two types of molecular fingerprints (MACCS and CDK FP) and eight screening databases with different numbers of molecules confirmed our previous findings that increases in the ratio of negative to positive training instances greatly influenced most of the investigated parameters of the ML methods in simulated virtual screening experiments...
2017: PloS One
https://www.readbyqxmd.com/read/28382867/an-integrated-computational-approach-for-plant-based-protein-tyrosine-phosphatase-non-receptor-type-1-inhibitors
#7
Shabana Bibi, Katsumi Sakata
BACKGROUND: Protein tyrosine phosphatase non-receptor type 1 is a therapeutic target for the type 2 diabetes mellitus. According to the International Diabetes Federation 2015 report, one out of 11 adults suffer from diabetes mellitus globally. OBJECTIVE: Current anti-diabetic drugs can cause life-threatening side-effects. The present study proposes a pipeline for the development of effective and plant-derived anti-diabetic drugs that may be safer and better tolerated...
April 6, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28381898/an-approach-for-all-in-pharmacy-informatics-education
#8
Brent I Fox, Allen Flynn, Kevin A Clauson, Terry L Seaton, Elizabeth Breeden
Computerization is transforming health care. All clinicians are users of health information technology (HIT). Understanding fundamental principles of informatics, the field focused on information needs and uses, is essential if HIT is going to support improved patient outcomes. Informatics education for clinicians is a national priority. Additionally, some informatics experts are needed to bring about innovations in HIT. A common approach to pharmacy informatics education has been slow to develop. Meanwhile, accreditation standards for informatics in pharmacy education continue to evolve...
March 25, 2017: American Journal of Pharmaceutical Education
https://www.readbyqxmd.com/read/28333789/nursing-informatics-competency-assessment-for-the-nurse-leader-the-delphi-study
#9
Sarah Collins, Po-Yin Yen, Andrew Phillips, Mary K Kennedy
OBJECTIVE: The aim of this study was to identify nursing informatics competencies perceived as relevant and required by nurse leaders. BACKGROUND: To participate as a full partner in healthcare leadership among rapidly advancing health information technologies (HITs), nurse leaders must attain knowledge of informatics competencies related to their clinical leadership roles and responsibilities. Despite this increased need to engage in HIT-related decision making, a gap remains in validated informatics competencies specific to the needs of nurse leaders...
April 2017: Journal of Nursing Administration
https://www.readbyqxmd.com/read/28322513/site-of-metabolism-prediction-based-on-ab%C3%A2-initio-derived-atom-representations
#10
Arndt R Finkelmann, Andreas H Göller, Gisbert Schneider
Machine learning models for site of metabolism (SoM) prediction offer the ability to identify metabolic soft spots in low-molecular-weight drug molecules at low computational cost and enable data-based reactivity prediction. SoM prediction is an atom classification problem. Successful construction of machine learning models requires atom representations that capture the reactivity-determining features of a potential reaction site. We have developed a descriptor scheme that characterizes an atom's steric and electronic environment and its relative location in the molecular structure...
March 21, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28291725/in-situ-operating-room-based-simulation-a-review
#11
Lily Owei, Christopher J Neylan, Raghavendra Rao, Robert C Caskey, Jon B Morris, Richard Sensenig, Ari D Brooks, Daniel T Dempsey, Noel N Williams, Joshua H Atkins, Dimitry Y Baranov, Kristoffel R Dumon
OBJECTIVE: To systematically review the literature surrounding operating room-based in situ training in surgery. METHODS: A systematic review was conducted of MEDLINE. The review was conducted based on the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) methodology, and employed the Population, Intervention, Comparator, Outcome (PICO) structure to define inclusion/exclusion criteria. The Kirkpatrick model was used to further classify the outcome of in situ training when possible...
March 10, 2017: Journal of Surgical Education
https://www.readbyqxmd.com/read/28255159/high-intensity-aerobic-exercise-training-improves-chronic-intermittent-hypoxia-induced-insulin-resistance-without-basal-autophagy-modulation
#12
Marion Pauly, Allan Assense, Aurélie Rondon, Amandine Thomas, Hervé Dubouchaud, Damien Freyssenet, Henri Benoit, Josiane Castells, Patrice Flore
Chronic intermittent hypoxia (IH) associated with obstructive sleep apnea (OSA) is a major risk factor for cardiovascular and metabolic diseases (insulin resistance: IR). Autophagy is involved in the pathophysiology of IR and high intensity training (HIT) has recently emerged as a potential therapy. We aimed to confirm IH-induced IR in a tissue-dependent way and to explore the preventive effect of HIT on IR-induced by IH. Thirty Swiss 129 male mice were randomly assigned to Normoxia (N), Intermittent Hypoxia (IH: 21-5% FiO2, 30 s cycle, 8 h/day) or IH associated with high intensity training (IH HIT)...
March 3, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28251664/preservation-of-skeletal-muscle-mitochondrial-content-in-older-adults-relationship-between-mitochondria-fibre-type-and-high-intensity-exercise-training
#13
Victoria L Wyckelsma, Itamar Levinger, Michael J McKenna, Luke E Formosa, Michael T Ryan, Aaron C Petersen, Mitchell J Anderson, Robyn M Murphy
KEY POINTS: Ageing is associated with an upregulation of mitochondrial dynamics proteins mitofusin 2 (Mfn2) and mitochondrial dynamics protein 49 (MiD49) in human skeletal muscle with the increased abundance of Mfn2 being exclusive to type II muscle fibres. These changes occur despite a similar content of mitochondria, as measured by COXIV, NDUFA9 and complexes in their native states (Blue Native PAGE). Following 12 weeks of high-intensity training (HIT), older adults exhibit a robust increase in mitochondria content, while there is a decline in Mfn2 in type II fibres...
March 1, 2017: Journal of Physiology
https://www.readbyqxmd.com/read/28221002/computational-biology-and-chemistry-in-mti-emphasis-on-the-prediction-of-some-admet-properties
#14
REVIEW
Maria A Miteva, Bruno O Villoutreix
Our research and teaching group called MTi (Molécules Thérapeutiques in silico) has developed numerous applications available online, thanks to the RPBS platform (Ressource Parisienne en Bioinformatique Structurale), in the field of chemoinformatics, structural bioinformatics and drug design. Since its opening in 2009, over 200 articles/reviews have been reported and involve virtual screening studies, prediction of druggability, analysis of protein-protein interaction inhibitors, development of databases, data mining and knowledge discovery, as well as combined in silico-in vitro work to search for new hits and chemical probes acting on original targets in several therapeutic areas...
February 21, 2017: Molecular Informatics
https://www.readbyqxmd.com/read/28219086/first-report-of-awake-craniotomy-of-a-famous-musician-suprasellar-tumor-surgery-of-pianist-clara-haskil-in-1942
#15
Elena Romana Gasenzer, Ayhan Kanat, Edmund A M Neugebauer
Clara Haskil (January 7, 1895-December 7, 1960) was one of the most famous female pianists of the 20th century. In her life and work she set new standards in piano playing. However, her career was beset by poor health and the adversities of two world wars. In her lifetime Haskil had three major disorders: juvenile scoliosis requiring treatment in her adolescence, a tumor of the sellar region requiring surgery at age 47 years, and a traumatic brain injury causing her death at the age of 65. Her medical history illustrates the development of surgical methods and rehabilitation in medicine before and after World War II...
February 20, 2017: Journal of Neurological Surgery. Part A, Central European Neurosurgery
https://www.readbyqxmd.com/read/28210335/training-level-does-not-affect-auditory-perception-of-the-magnitude-of-ball-spin-in-table-tennis
#16
Daniel P R Santos, Roberto N Barbosa, Luiz H P Vieira, Paulo R P Santiago, Alessandro M Zagatto, Matheus M Gomes
Identifying the trajectory and spin of the ball with speed and accuracy is critical for good performance in table tennis. The aim of this study was to analyze the ability of table tennis players presenting different levels of training/experience to identify the magnitude of the ball spin from the sound produced when the racket hit the ball. Four types of "forehand" contact sounds were collected in the laboratory, defined as: Fast Spin (spinning ball forward at 140 r/s); Medium Spin (105 r/s); Slow Spin (84 r/s); and Flat Hit (less than 60 r/s)...
January 1, 2017: Journal of Human Kinetics
https://www.readbyqxmd.com/read/28198783/effect-of-moderate-versus-high-intensity-interval-exercise-training-on-heart-rate-variability-parameters-in-inactive-latin-american-adults-a-randomised-clinical-trial
#17
Robinson Ramírez-Vélez, Alejandra Tordecilla-Sanders, Luis Andrés Téllez-T, Diana Camelo-Prieto, Paula Andrea Hernández-Quiñonez, Jorge Enrique Correa-Bautista, Antonio Garcia-Hermoso, Rodrigo Ramírez-Campillo, Mikel Izquierdo
We investigated the effect of moderate versus high-intensity interval exercise training on the HRV indices in physically inactive adults. Twenty inactive adults were randomly allocated to receive either moderate intensity training (MCT group) or high-intensity interval training (HIT group). The MCT group performed aerobic training at an intensity of 55-75%, which consisted of walking on a treadmill at 60-80% of the maximum heart rate (HRmax) until the expenditure of 300 kcal. The HIT group ran on a treadmill for 4 minutes at 85-95% peak HRmax and had a recovery of 4 minutes at 65% peak HRmax until the expenditure of 300 kcal...
February 1, 2017: Journal of Strength and Conditioning Research
https://www.readbyqxmd.com/read/28182523/monitoring-hitting-load-in-tennis-using-inertial-sensors-and-machine-learning
#18
David Whiteside, Olivia Cant, Molly Connolly, Machar Reid
PURPOSE: Quantifying external workload is fundamental to training prescription in sport. In tennis, global positioning data are imprecise and fail to capture hitting loads. The current gold standard (manual notation) is time intensive and often not possible given players' heavy travel schedules. The aim of this study was to develop an automated stroke classification system to help quantify hitting load in tennis. METHODS: 18 athletes wore an inertial measurement unit (IMU) on their wrist during 66 video-recorded training sessions...
February 9, 2017: International Journal of Sports Physiology and Performance
https://www.readbyqxmd.com/read/28161874/mindfulness-and-pharmacological-prophylaxis-after-withdrawal-from-medication-overuse-in-patients-with-chronic-migraine-an-effectiveness-trial-with-a-one-year-follow-up
#19
Licia Grazzi, Emanuela Sansone, Alberto Raggi, Domenico D'Amico, Andrea De Giorgio, Matilde Leonardi, Laura De Torres, Francisco Salgado-García, Frank Andrasik
BACKGROUND: Chronic Migraine (CM) is a disabling condition, worsened when associated with Medication Overuse (MO). Mindfulness is an emerging technique, effective in different pain conditions, but it has yet to be explored for CM-MO. We report the results of a study assessing a one-year course of patients' status, with the hypothesis that the effectiveness of a mindfulness-based approach would be similar to that of conventional prophylactic treatments. METHODS: Patients with CM-MO (code 1...
December 2017: Journal of Headache and Pain
https://www.readbyqxmd.com/read/28154947/autonomic-cardiovascular-modulation-in-masters-and-young-cyclists-following-high-intensity-interval-training
#20
Nattai R Borges, Peter R Reaburn, Thomas M Doering, Christos K Argus, Matthew W Driller
PURPOSE: This study aimed at examining the autonomic cardiovascular modulation in well-trained masters and young cyclists following high-intensity interval training (HIT). METHODS: Nine masters (age 55.6 ± 5.0 years) and eight young cyclists (age 25.9 ± 3.0 years) completed a HIT protocol of 6 x 30 sec at 175% of peak power output, with 4.5-min' rest between efforts. Immediately following HIT, heart rate and R-R intervals were monitored for 30-min during passive supine recovery...
February 2, 2017: Clinical Autonomic Research: Official Journal of the Clinical Autonomic Research Society
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