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Prediction model

Vasanthanathan Poongavanam, Jacob Kongsted
The high rate of drug resistance as well as the complex biochemical process of the parasite reproduction cycle makes development of new drugs for malaria a very important but challenging task. Falcipain 2 (FL2) and Falcipain 3 (FL3) are the major cysteine protease enzymes that play a central role in providing essential amino acids for the parasite's protein biosynthesis through the hemoglobin hydrolysis process. Selective inhibition of these enzymes is considered as a promising chemotherapeutic target. In the present investigation, the highly efficient linear interaction energy (LIE) method has been parameterized for binding affinity predictions and assessed with a set of 244 compounds for FL2 and FL3 inhibition...
June 26, 2016: Journal of Molecular Graphics & Modelling
Stephanie Agtarap, Adriel Boals, Pamela Holtz, Kenleigh Roden-Foreman, Evan E Rainey, Camilo Ruggero, Ann Marie Warren
BACKGROUND: Depression is a common mental health outcome after traumatic injury, negatively impacting physical outcomes and increasing the cost of care. Research shows that the presence and quality of support is a leading protective factor against depression post-injury; however, research is vague on the directional effects of both factors over the course of recovery. METHODS: 130 patients admitted to a Level I Trauma Center were recruited to a prospective study examining overall outcomes one-year after injury...
October 11, 2016: Journal of Affective Disorders
Yong-Jun Ye, Xin-Tao Dai, De-Xin Ding, Ya-Li Zhao
In this study, a one-dimensional steady-state mathematical model of radon transport in fragmented uranium ore was established according to Fick's law and radon transfer theory in an air-water interface. The model was utilized to obtain an analytical solution for radon concentration in the air-water, two-phase system under steady state conditions, as well as a corresponding radon exhalation rate calculation formula. We also designed a one-dimensional experimental apparatus for simulating radon diffusion migration in the uranium ore with various water levels to verify the mathematical model...
October 19, 2016: Journal of Environmental Radioactivity
Matias Koivurova, Ari-Pekka Leppänen
Predictive models are necessary in order to minimize potential damages in the event of a nuclear or radiological release. For this reason, a novel model for the calculation of both wet and dry deposition from airborne radioactivity is proposed. Full derivation of the model and the estimation of uncertainty are presented, and the validity of the model is evaluated by calculating deposition based on several measured airborne activities in different countries. The results are compared with the corresponding measured deposition activities and the predictive power of the model is found to be good, i...
October 19, 2016: Journal of Environmental Radioactivity
Jacob Louie, Amer Shalaby, Khandker Nurul Habib
Most investigations of incident-related delay duration in the transportation context are restricted to highway traffic, with little attention given to delays due to transit service disruptions. Studies of transit-based delay duration are also considerably less comprehensive than their highway counterparts with respect to examining the effects of non-causal variables on the delay duration. However, delays due to incidents in public transit service can have serious consequences on the overall urban transportation system due to the pivotal and vital role of public transit...
October 19, 2016: Accident; Analysis and Prevention
Georgiana Bostean, Catherine M Crespi, Patsornkarn Vorapharuek, William J McCarthy
OBJECTIVE: This study examined the association between presence of e-cigarette specialty retailers near schools and e-cigarette use among middle and high school students in Orange County (OC), CA. METHODS: The OC subsample of the 2013-2014 California Healthy Kids Survey (N=67,701) was combined with geocoded e-cigarette retailers to determine whether a retailer was present within one-quarter mile of each public school in OC. Multilevel logistic regression models evaluated individual-level and school-level e-cigarette use correlates among middle and high school students...
October 19, 2016: Health & Place
A Tiwari, H Luo, X Chen, P Singh, I Bhattacharya, P Jasper, J E Tolsma, H M Jones, A Zutshi, A K Abraham
Understanding pharmacological target coverage is fundamental in drug discovery and development as it helps establish a sequence of research activities, from laboratory objectives to clinical doses. To this end, we evaluated the impact of tissue target concentration data on the level of confidence in tissue coverage predictions using a site of action (SoA) model for antibodies. By fitting the model to increasing amounts of synthetic tissue data and comparing the uncertainty in SoA coverage predictions, we confirmed that, in general, uncertainty decreases with longitudinal tissue data...
October 22, 2016: CPT: Pharmacometrics & Systems Pharmacology
Hasup Lee, Minkyung Baek, Gyu Rie Lee, Sangwoo Park, Chaok Seok
Many proteins function as homo- or hetero-oligomers; therefore, attempts to understand and regulate protein functions require knowledge of protein oligomer structures. The number of available experimental protein structures is increasing, and oligomer structures can be predicted using the experimental structures of related proteins as templates. However, template-based models may have errors due to sequence differences between the target and template proteins, which can lead to functional differences. Such structural differences may be predicted by loop modeling of local regions or refinement of the overall structure...
October 22, 2016: Proteins
E Saralidze, L Khuchua, I Kobaidze
The interaction between different brain structures could be crucial to predicting seizure occurrence, threshold and spread. Moreover, the sleep-wake cycle and electrical activity of brain structures in different phases of sleep could significantly affect the pattern and extent of seizure spread, and therefore the characteristics of epileptic activity. In this animal model using 15 Wistar rats, we show that the duration of hippocampal seizures, induced by electrical stimulation of the hippocampus, is significantly increased during slow sleep...
September 2016: Georgian Medical News
Fitsum Abadi, Christophe Barbraud, Olivier Gimenez
Early-life demographic traits are poorly known, impeding our understanding of population processes and sensitivity to climate change. Survival of immature individuals is a critical component of population dynamics and recruitment in particular. However, obtaining reliable estimates of juvenile survival (i.e., from independence to first year) remains challenging, as immatures are often difficult to observe and to monitor individually in the field. This is particularly acute for seabirds, in which juveniles stay at sea and remain undetectable for several years...
October 22, 2016: Global Change Biology
Michael L Schulte, Matthew R Hight, Gregory D Ayers, Qi Liu, Yu Shyr, M Kay Washington, H Charles Manning
PURPOSE: This study aimed to study whether cancer cells possess distinguishing metabolic features compared with surrounding normal cells, such as increased glutamine uptake. Given this, quantitative measures of glutamine uptake may reflect critical processes in oncology. Approximately, 10 % of patients with colorectal cancer (CRC) express BRAF (V600E) , which may be actionable with selective BRAF inhibitors or in combination with inhibitors of complementary signaling axes. Non-invasive and quantitative predictive measures of response to these targeted therapies remain poorly developed in this setting...
October 21, 2016: Molecular Imaging and Biology: MIB: the Official Publication of the Academy of Molecular Imaging
Hugo de Almeida, Vincent Leroux, Flávia Nader Motta, Philippe Grellier, Bernard Maigret, Jaime M Santana, Izabela Marques Dourado Bastos
We have previously demonstrated that the secreted prolyl oligopeptidase of Trypanosoma cruzi (POPTc80) is involved in the infection process by facilitating parasite migration through the extracellular matrix. We have built a 3D structural model where POPTc80 is formed by a catalytic α/β-hydrolase domain and a β-propeller domain, and in which the substrate docks at the inter-domain interface, suggesting a "jaw opening" gating access mechanism. This preliminary model was refined by molecular dynamics simulations and next used for a virtual screening campaign, whose predictions were tested by standard binding assays...
October 21, 2016: Journal of Computer-aided Molecular Design
Mara A Schonberg, Vicky W Li, A Heather Eliassen, Roger B Davis, Andrea Z LaCroix, Ellen P McCarthy, Bernard A Rosner, Rowan T Chlebowski, Susan E Hankinson, Edward R Marcantonio, Long H Ngo
PURPOSE: Accurate risk assessment is necessary for decision-making around breast cancer prevention. We aimed to develop a breast cancer prediction model for postmenopausal women that would take into account their individualized competing risk of non-breast cancer death. METHODS: We included 73,066 women who completed the 2004 Nurses' Health Study (NHS) questionnaire (all ≥57 years) and followed participants until May 2014. We considered 17 breast cancer risk factors (health behaviors, demographics, family history, reproductive factors) and 7 risk factors for non-breast cancer death (comorbidities, functional dependency) and mammography use...
October 21, 2016: Breast Cancer Research and Treatment
Lauren E Marshall, Roy Koomullil, Andra R Frost, Joel L Berry
A preclinical testing model for cancer therapeutics that replicates in vivo physiology is needed to accurately describe drug delivery and efficacy prior to clinical trials. To develop an in vitro model of breast cancer that mimics in vivo drug/nutrient delivery as well as physiological size and bio-composition, it is essential to describe the mass transport quantitatively. The objective of the present study was to develop in vitro and computational models to measure mass transport from a perfusion system into a 3D extracellular matrix (ECM)...
October 21, 2016: Annals of Biomedical Engineering
Ana M Denis-Bacelar, Sarah J Chittenden, David P Dearnaley, Antigoni Divoli, Joe M O'Sullivan, V Ralph McCready, Bernadette Johnson, Yong Du, Glenn D Flux
PURPOSE: To investigate the role of patient-specific dosimetry as a predictive marker of survival and as a potential tool for individualised molecular radiotherapy treatment planning of bone metastases from castration-resistant prostate cancer, and to assess whether higher administered levels of activity are associated with a survival benefit. METHODS: Clinical data from 57 patients who received 2.5-5.1 GBq of (186)Re-HEDP as part of NIH-funded phase I/II clinical trials were analysed...
October 21, 2016: European Journal of Nuclear Medicine and Molecular Imaging
H Mielke, E Di Consiglio, R Kreutz, F Partosch, E Testai, U Gundert-Remy
A physiologically based human kinetic model (PBHKM) was used to predict the in vivo ibuprofen dose leading to the same concentration-time profile as measured in cultured human hepatic cells (Truisi et al. in Toxicol Lett 233(2):172-186, 2015). We parameterized the PBHKM with data from an in vivo study. Tissue partition coefficients were calculated by an algorithm and also derived from the experimental in vitro data for the liver. The predicted concentration-time profile in plasma was in excellent agreement with human experimental data when the liver partition coefficient was calculated by the algorithm (3...
October 21, 2016: Archives of Toxicology
Douglas W Jones, Kirsten Dansey, Allen D Hamdan
Patients with end-stage renal disease (ESRD) who present with critical limb ischemia (CLI) have become an increasingly common and complex treatment problem for vascular surgeons. Dialysis patients have high short-term mortality rates regardless of whether revascularization is pursued. ESRD patients with CLI can be managed with: local wound care, endovascular or surgical revascularization, or amputation. Some patients may heal small foot wounds with local wound care alone, even if distal perfusion is marginal, as long as any infectious process has been controlled...
October 20, 2016: Vascular and Endovascular Surgery
Stephanie Fehr, Kingsley Wong, Richard Chin, Simon Williams, Nick de Klerk, David Forbes, Rahul Krishnaraj, John Christodoulou, Jenny Downs, Helen Leonard
OBJECTIVE: To investigate seizure outcomes and their relationships to genotype and functional abilities in individuals with the cyclin-dependent kinase-like-5 (CDKL5) disorder. METHODS: Using the International CDKL5 Disorder Database, we identified 172 cases with a pathogenic CDKL5 mutation. We categorized individual mutations into 4 groups based on predicted structural and functional consequences. Negative binomial regression was used to model the linear association between current seizure rate and mutation group, current level of assistance required to walk 10 steps, and the highest level of expressive communication used to convey refusal or request...
October 21, 2016: Neurology
Georgie Powell, Zoe Meredith, Rebecca McMillin, Tom C A Freeman
According to Bayesian models, perception and cognition depend on the optimal combination of noisy incoming evidence with prior knowledge of the world. Individual differences in perception should therefore be jointly determined by a person's sensitivity to incoming evidence and his or her prior expectations. It has been proposed that individuals with autism have flatter prior distributions than do nonautistic individuals, which suggests that prior variance is linked to the degree of autistic traits in the general population...
October 21, 2016: Psychological Science
Juan Jose Saldaña Barrios, Luis Mendoza, Edgardo Pitti, Miguel Vargas
In this work, the authors present two eHealth platforms that are examples of how health systems are migrating from client-server architecture to the web-based and ubiquitous paradigm. These two platforms were modeled, designed, developed and implemented with positive results. First, using ambient-assisted living and ubiquitous computing, the authors enhance how palliative care is being provided to the elderly patients and patients with terminal illness, making the work of doctors, nurses and other health actors easier...
October 21, 2016: Health Informatics Journal
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