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prediction error

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
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
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 I Vanguelova, E Bonifacio, B De Vos, M R Hoosbeek, T W Berger, L Vesterdal, K Armolaitis, L Celi, L Dinca, O J Kjønaas, P Pavlenda, J Pumpanen, Ü Püttsepp, B Reidy, P Simončič, B Tobin, M Zhiyanski
Spatially explicit knowledge of recent and past soil organic carbon (SOC) stocks in forests will improve our understanding of the effect of human- and non-human-induced changes on forest C fluxes. For SOC accounting, a minimum detectable difference must be defined in order to adequately determine temporal changes and spatial differences in SOC. This requires sufficiently detailed data to predict SOC stocks at appropriate scales within the required accuracy so that only significant changes are accounted for...
November 2016: Environmental Monitoring and Assessment
So Goto, Naoyuki Maeda, Shizuka Koh, Kazuhiko Ohnuma, Kenichi Hayashi, Ikko Iehisa, Toru Noda, Kohji Nishida
PURPOSE: To evaluate the accuracy of a new formula for predicting postoperative anterior chamber depth (ACD) with preoperative angle-to-angle (ATA) depth using anterior segment (AS) optical coherence tomography (OCT) and to compare it with established methods. DESIGN: Retrospective consecutive case series. PARTICIPANTS: Three hundred four eyes (276 patients) implanted with acrylic intraocular lenses (IOLs) were divided randomly into a training set (152 eyes) and a validation set (152 eyes)...
October 18, 2016: Ophthalmology
Michael X Repka, Trevano W Dean, Elizabeth L Lazar, Kimberly G Yen, Phoebe D Lenhart, Sharon F Freedman, Denise Hug, Bahram Rahmani, Serena X Wang, Raymond T Kraker, David K Wallace
OBJECTIVE: To describe baseline characteristics, initial postoperative refractive errors, operative complications, and magnitude of the intraocular lens (IOL) prediction error for refractive outcome in children undergoing lensectomy largely in North America. DESIGN: Prospective registry study of children from birth to <13 years of age who underwent lensectomy for any reason within 45 days preceding enrollment. PARTICIPANTS: Total of 1266 eyes of 994 children; 49% female and 59% white...
October 18, 2016: Ophthalmology
Tomasz Czaja, Sylwester Mazurek, Roman Szostak
Diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) is a fast, reliable and cost effective analytical method, requiring minimal or no sample preparation. It is commonly used in the course of qualitative and quantitative analysis of pharmaceutical ingredients and food. We demonstrate that simpler and cheaper specular reflectance (SR) accessory working in a DRIFTS like mode (SR-DL) can be an alternative for DIRFTS attachment. An application of a modified SR accessory for quantitative analysis of solids samples is presented...
December 1, 2016: Talanta
Ahmet Kemal Aloglu, Peter de B Harrington, Saliha Sahin, Cevdet Demir
Four different data representations were evaluated for the determination of the total antioxidant activities of four different Prunella L. species, which are Prunella vulgaris, Prunella grandiflora, Prunella laciniata, and Prunella orientalis Bornm. Three different antioxidant assays, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABST), 2,2-diphenyl-1-picrylhydrazyl (DPPH), and Folin-Ciocalteu (FC) reagent measured the total antioxidant activity and phenolic content of the four Prunella L. species that were extracted with 12 different solvent systems...
December 1, 2016: Talanta
L M M Lê, A Tfayli, J Zhou, P Prognon, A Baillet-Guffroy, E Caudron
Raman spectroscopy is a rapid, non-destructive and non-invasive method that is a promising tool for real-time analytical control of drug concentrations. This study evaluated a handheld Raman device to discriminate and quantify two isomeric drugs used to treat cancer. Doxorubicin (DOXO) and epirubicin (EPIR) samples were analyzed at therapeutic concentrations from 0.1 to 2mg/mL (n=90) and 0.08-2mg/mL (n=90) by non-invasive measurements using a portable Raman spectrometer. The discrimination of these two molecules was demonstrated for all concentrations (n=180) by qualitative analysis using partial least square discriminant analysis (PLS-DA) with 100% classification accuracy, sensitivity and specificity and 0% error rate...
December 1, 2016: Talanta
Regina Aroca-Santos, John C Cancilla, Enrique S Pariente, José S Torrecilla
The identification and quantification of binary blends of refined olive oil with four different extra virgin olive oil (EVOO) varietals (Picual, Cornicabra, Hojiblanca and Arbequina) was carried out with a simple method based on combining visible spectroscopy and non-linear artificial neural networks (ANNs). The data obtained from the spectroscopic analysis was treated and prepared to be used as independent variables for a multilayer perceptron (MLP) model. The model was able to perfectly classify the EVOO varietal (100% identification rate), whereas the error for the quantification of EVOO in the mixtures containing between 0% and 20% of refined olive oil, in terms of the mean prediction error (MPE), was 2...
December 1, 2016: Talanta
Lukasz P Kozlowski
BACKGROUND: Accurate estimation of the isoelectric point (pI) based on the amino acid sequence is useful for many analytical biochemistry and proteomics techniques such as 2-D polyacrylamide gel electrophoresis, or capillary isoelectric focusing used in combination with high-throughput mass spectrometry. Additionally, pI estimation can be helpful during protein crystallization trials. RESULTS: Here, I present the Isoelectric Point Calculator (IPC), a web service and a standalone program for the accurate estimation of protein and peptide pI using different sets of dissociation constant (pKa) values, including two new computationally optimized pKa sets...
October 21, 2016: Biology Direct
Andrea Nicolò, Ilenia Bazzucchi, Massimo Sacchetti
PURPOSE: To verify the accuracy of predicting performance in the severe-intensity domain by means of the end-test power output (EP) and the work performed above EP (WEP) obtained from a 3-min all-out test in competitive cyclists. METHODS: Ten well-trained cyclists performed a ramp incremental test and a 3-min all-out familiarization test. Subsequently, they performed a 3-min all-out experimental test to obtain EP and WEP, and a 10-min time trial (TT). The actual 10-min TT mean power output was then compared with the power output predicted as: P = WEP/Tlim + EP, where Tlim corresponds to 600s...
September 26, 2016: International Journal of Sports Physiology and Performance
Zhiwei Zhou, Xiaotao Shen, Jia Tu, Zheng-Jiang Zhu
The rapid development of metabolomics has significantly advanced health and disease related research. However, metabolite identification remains a major analytical challenge for untargeted metabolomics. While the use of collision cross-section (CCS) values obtained in ion mobility - mass spectrometry (IM-MS) effectively increases identification confidence of metabolites, it is restricted by the limited number of available CCS values for metabolites. Here, we demonstrated the use of a machine-learning algorithm called support vector regression (SVR) to develop a prediction method that utilized 14 common molecular descriptors to predict CCS values for metabolites...
October 21, 2016: Analytical Chemistry
Luke David Knibbs, Craig P Coorey, Matthew John Bechle, Christine Therese Cowie, Mila Dirgawati, Jane S Heyworth, Guy Barrington Marks, Julian D Marshall, Lidia Morawska, Gavin Pereira, Michael G Hewson
Including satellite observations of nitrogen dioxide (NO2) in land-use regression (LUR) models can improve their predictive ability, but requires rigorous evaluation. We used 123 passive NO2 samplers sited to capture within-city and near-road variability in two Australian cities (Sydney and Perth) to assess the validity of annual mean NO2¬ estimates from existing national satellite-based LUR models (developed with 68 regulatory monitors). The samplers spanned roadside, urban near traffic (≤100 m to a major road), and urban background (>100 m to a major road) locations...
October 21, 2016: Environmental Science & Technology
Colin G Murphy, Michel P Bonnin, Antoine H Desbiolles, Yannick Carrillon, Tarik Aїt Si Selmi
BACKGROUND: Varus inclination of the uncemented stem is not necessarily a technical error. The proximal femoral anatomy of hips with a coxa vara deformity frequently predisposes varus inclination. METHODS: We reviewed a series of 200 patients undergoing primary uncemented THA with the Corail® hip system. Preoperative data were based on patient demographics, diagnosis, and radiographic information (preoperative templating-CT measurements), and compared postoperative alignment for each stem and type of stem used...
October 15, 2016: Hip International: the Journal of Clinical and Experimental Research on Hip Pathology and Therapy
Silvia Serino, Giuseppe Riva
In addition to impairments in episodic and spatial memory, anosognosia (i.e., loss of awareness of the deficient aspect of own cognitive functioning) may be considered an important cognitive marker of Alzheimer's disease (AD). However, although a growing body of interesting models have been proposed to explain this early symptom, what is still missing is a unifying framework of all the characteristic signs occurring in patients with AD that may guide the search for its causal neuropathological process and, ultimately, the etiological process...
October 20, 2016: Journal of Alzheimer's Disease: JAD
Ivan Ljubic, Aleksandar Sabljic, Marija Bonifacic
The reactions of α-hydroxyalkyl radicals in aqueous medium are of interest because they exhibit a rich variety of fundamentally important competing mechanisms, such as proton-coupled electron transfer (PCET), hydrogen atom transfer, free radical substitutions, abstractions and additions etc. We present a theoretical study of the mechanism and kinetics of the aqueous reactions of α-hydroxyisopropyl (2-propanol) radical with four halogenated organic substrates: iodoacetate (IAc), iodoacetamide (IAm), 5-bromouracil (5-BrU), and carbon tetrachloride (CCl4)...
October 21, 2016: Journal of Physical Chemistry. B
Eve Valera, Aaron Kucyi
Traumatic brain injury (TBI) in women experiencing intimate-partner violence (IPV) is common, and IPV afflicts 30 % of women worldwide. However, the neurobiology and related sequelae of these TBIs have never been systematically examined. Consequently, TBI treatments are typically absent and IPV interventions are inadequate. There has been a call for a comprehensive assessment of IPV-related TBIs and their relationship to aspects of women's cognitive and neural functioning. In response, we examined brain-network organization associated with TBI and its cognitive effects using clinical interviews and neuropsychological measures as well as structural and functional Magnetic Resonance Imaging (fMRI) in women experiencing IPV-related TBI...
October 20, 2016: Brain Imaging and Behavior
Maike C Herbort, Joram Soch, Torsten Wüstenberg, Kerstin Krauel, Maia Pujara, Michael Koenigs, Jürgen Gallinat, Henrik Walter, Stefan Roepke, Björn H Schott
Patients with borderline personality disorder (BPD) frequently exhibit impulsive behavior, and self-reported impulsivity is typically higher in BPD patients when compared to healthy controls. Previous functional neuroimaging studies have suggested a link between impulsivity, the ventral striatal response to reward anticipation, and prediction errors. Here we investigated the striatal neural response to monetary gain and loss anticipation and their relationship with impulsivity in 21 female BPD patients and 23 age-matched female healthy controls using functional magnetic resonance imaging (fMRI)...
2016: NeuroImage: Clinical
Jing Wang, Zhaofeng Chen, Xiaozhe Peng, Tiantian Yang, Peng Li, Fengyu Cong, Hong Li
To investigate brain activity during the reinforcement learning process in social contexts is a topic of increasing research interest. Previous studies have mainly focused on using electroencephalograms (EEGs) for feedback evaluation in reinforcement learning tasks by measuring event-related potentials. Few studies have investigated the time-frequency (TF) profiles of a cue that manifested whether a following feedback is available or not after decision-making. Moreover, it remains unclear whether the TF profiles of the cue interact with different agents to whom the feedback related...
2016: Frontiers in Psychology
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