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1.
The discovery of mammalian target of rapamycin (mTOR) kinase inhibitors has always been a research hotspot of antitumor drugs. Consensus scoring used in the docking study of mTOR kinase inhibitors usually improves hit rate of virtual screening. Herein, we attempt to build a series of consensus scoring models based on a set of the common scoring functions. In this paper, twenty-five kinds of mTOR inhibitors (16 clinical candidate compounds and 9 promising preclinical compounds) are carefully collected, and selected for the molecular docking study used by the Glide docking programs within the standard precise (SP) mode. The predicted poses of these ligands are saved, and revaluated by twenty-six available scoring functions, respectively. Subsequently, consensus scoring models are trained based on the obtained rescoring results by the partial least squares (PLS) method, and validated by Leave-one-out (LOO) method. In addition, three kinds of ligand efficiency indices (BEI, SEI, and LLE) instead of pIC50 as the activity could greatly improve the statistical quality of build models. Two best calculated models 10 and 22 using the same BEI indice have following statistical parameters, respectively: for model 10, training set R2 = 0.767, Q2 = 0.647, RMSE = 0.024, and for test set R2 = 0.932, RMSE = 0.026; for model 22, raining set R2 = 0.790, Q2 = 0.627, RMSE = 0.023, and for test set R2 = 0.955, RMSE = 0.020. These two consensus scoring model would be used for the docking virtual screening of novel mTOR inhibitors.  相似文献   

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4.
In this article, artificial neural network (ANN) is adopted to predict photovoltaic (PV) panel behaviors under realistic weather conditions. ANN results are compared with analytical four and five parameter models of PV module. The inputs of the models are the daily total irradiation, air temperature and module voltage, while the outputs are the current and power generated by the panel. Analytical models of PV modules, based on the manufacturer datasheet values, are simulated through Matlab/Simulink environment. Multilayer perceptron is used to predict the operating current and power of the PV module. The best network configuration to predict panel current had a 3–7–4–1 topology. So, this two hidden layer topology was selected as the best model for predicting panel current with similar conditions. Results obtained from the PV module simulation and the optimal ANN model has been validated experimentally. Results showed that ANN model provide a better prediction of the current and power of the PV module than the analytical models. The coefficient of determination (R2), mean square error (MSE) and the mean absolute percentage error (MAPE) values for the optimal ANN model were 0.971, 0.002 and 0.107, respectively. A comparative study among ANN and analytical models was also carried out. Among the analytical models, the five-parameter model, with MAPE = 0.112, MSE = 0.0026 and R2 = 0.919, gave better prediction than the four-parameter model (with MAPE = 0.152, MSE = 0.0052 and R2 = 0.905). Overall, the 3–7–4–1 ANN model outperformed four-parameter model, and was marginally better than the five-parameter model.  相似文献   

5.
Impaired water quality caused by human activity and the spread of invasive plant and animal species has been identified as a major factor of degradation of coastal ecosystems in the tropics. The main goal of this study was to evaluate the performance of AnnAGNPS (Annualized Non-Point Source Pollution Model), in simulating runoff and soil erosion in a 48 km2 watershed located on the Island of Kauai, Hawaii. The model was calibrated and validated using 2 years of observed stream flow and sediment load data. Alternative scenarios of spatial rainfall distribution and canopy interception were evaluated. Monthly runoff volumes predicted by AnnAGNPS compared well with the measured data (R2 = 0.90, P < 0.05); however, up to 60% difference between the actual and simulated runoff were observed during the driest months (May and July). Prediction of daily runoff was less accurate (R2 = 0.55, P < 0.05). Predicted and observed sediment yield on a daily basis was poorly correlated (R2 = 0.5, P < 0.05). For the events of small magnitude, the model generally overestimated sediment yield, while the opposite was true for larger events. Total monthly sediment yield varied within 50% of the observed values, except for May 2004. Among the input parameters the model was most sensitive to the values of ground residue cover and canopy cover. It was found that approximately one third of the watershed area had low sediment yield (0–1 t ha−1 y−1), and presented limited erosion threat. However, 5% of the area had sediment yields in excess of 5 t ha−1 y−1. Overall, the model performed reasonably well, and it can be used as a management tool on tropical watersheds to estimate and compare sediment loads, and identify “hot spots” on the landscape.  相似文献   

6.
GdVO4:Eu3+, Bi3+ with tetragonal phase has been successfully synthesized by employing efficient irradiations. The assembly of composites with fine grains based on acoustic energy and microwave radiation requires low temperature (90 °C) and short reaction time (60 min). All the compounds exhibited red emissions and they can be sensitized through the doped Bi3+ ions. The dependence of pH changes and doping concentration on the fluorescence features has been discussed. The photoluminescence measurements show that the optical properties achieved the best results at pH = 9 for GdVO4:Eu3+(5 mol%), Bi3+(1 mol%) or pH = 7 for GdVO4:Eu3+.  相似文献   

7.
This study investigated the effects of upstream stations’ flow records on the performance of artificial neural network (ANN) models for predicting daily watershed runoff. As a comparison, a multiple linear regression (MLR) analysis was also examined using various statistical indices. Five streamflow measuring stations on the Cahaba River, Alabama, were selected as case studies. Two different ANN models, multi layer feed forward neural network using Levenberg–Marquardt learning algorithm (LMFF) and radial basis function (RBF), were introduced in this paper. These models were then used to forecast one day ahead streamflows. The correlation analysis was applied for determining the architecture of each ANN model in terms of input variables. Several statistical criteria (RMSE, MAE and coefficient of correlation) were used to check the model accuracy in comparison with the observed data by means of K-fold cross validation method. Additionally, residual analysis was applied for the model results. The comparison results revealed that using upstream records could significantly increase the accuracy of ANN and MLR models in predicting daily stream flows (by around 30%). The comparison of the prediction accuracy of both ANN models (LMFF and RBF) and linear regression method indicated that the ANN approaches were more accurate than the MLR in predicting streamflow dynamics. The LMFF model was able to improve the average of root mean square error (RMSEave) and average of mean absolute percentage error (MAPEave) values of the multiple linear regression forecasts by about 18% and 21%, respectively. In spite of the fact that the RBF model acted better for predicting the highest range of flow rate (flood events, RMSEave/RBF = 26.8 m3/s vs. RMSEave/LMFF = 40.2 m3/s), in general, the results suggested that the LMFF method was somehow superior to the RBF method in predicting watershed runoff (RMSE/LMFF = 18.8 m3/s vs. RMSE/RBF = 19.2 m3/s). Eventually, statistical differences between measured and predicted medians were evaluated using Mann-Whitney test, and differences in variances were evaluated using the Levene's test.  相似文献   

8.
This article aims at finding efficient hyperspectral indices for the estimation of forest sun leaf chlorophyll content (CHL, µg cmleaf? 2), sun leaf mass per area (LMA, gdry matter mleaf? 2), canopy leaf area index (LAI, m2leaf msoil? 2) and leaf canopy biomass (Bleaf, gdry matter msoil? 2). These parameters are useful inputs for forest ecosystem simulations at landscape scale. The method is based on the determination of the best vegetation indices (index form and wavelengths) using the radiative transfer model PROSAIL (formed by the newly-calibrated leaf reflectance model PROSPECT coupled with the multi-layer version of the canopy radiative transfer model SAIL). The results are tested on experimental measurements at both leaf and canopy scales. At the leaf scale, it is possible to estimate CHL with high precision using a two wavelength vegetation index after a simulation based calibration. At the leaf scale, the LMA is more difficult to estimate with indices. At the canopy scale, efficient indices were determined on a generic simulated database to estimate CHL, LMA, LAI and Bleaf in a general way. These indices were then applied to two Hyperion images (50 plots) on the Fontainebleau and Fougères forests and portable spectroradiometer measurements. They showed good results with an RMSE of 8.2 µg cm? 2 for CHL, 9.1 g m? 2 for LMA, 1.7 m2 m? 2 for LAI and 50.6 g m? 2 for Bleaf. However, at the canopy scale, even if the wavelengths of the calibrated indices were accurately determined with the simulated database, the regressions between the indices and the biophysical characteristics still had to be calibrated on measurements. At the canopy scale, the best indices were: for leaf chlorophyll content: NDchl = (ρ925 ? ρ710)/(ρ925 + ρ710), for leaf mass per area: NDLMA = (ρ2260 ? ρ1490)/(ρ2260 + ρ1490), for leaf area index: DLAI = ρ1725 ? ρ970, and for canopy leaf biomass: NDBleaf = (ρ2160 ? ρ1540)/(ρ2160 + ρ1540).  相似文献   

9.
The self-shadowing of conifer canopies results from the size and arrangement of trees within a stand and is a first-order term controlling radiance from forested terrain at common pixel scales of tens of meters. Although self-shadowing is a useful attribute for forest remote-sensing classification, compensation for the topographic effects of self-shadowing has proven problematic. This study used airborne canopy LiDAR measurements of 80 Pacific Northwest, USA conifer stands ranging in development stage from pre-canopy closure to old-growth in order to model canopy self-shadowing for four solar zenith angles (SZA). The shadow data were compared to physical measurements used to characterize forest stands, and were also used to test and improve terrain compensation models for remotely sensed images of forested terrain. Canopy self-shadowing on flat terrain strongly correlates with the canopy's geometric complexity as measured by the rumple index (canopy surface area/ground surface area) (R2 = 0.94–0.87 depending on SZA), but is less correlated with other stand measurements: 95th percentile canopy height (R2 = 0.68), mean diameter at breast height (dbh) (R2 = 0.65), basal area ha? 1 (R2 = 0.18), and canopy stem count ha? 1 (R2 = 0.18). The results in this paper support interpretation of self-shadowing as a function of canopy complexity, which is an important ecological characteristic in its own right. Modeling of canopy self-shadowing was used to assess the accuracy of the Sun-Canopy-Sensor (SCS) topographic correction, and to develop a new empirical Adaptive Shade Compensation (ASC) topographic compensation model. ASC used measured shadow (as an estimate of canopy complexity) and the SCS term (to describe the illumination geometry) as independent variables in multiple regressions to determine the topographic correction. The ASC model provided more accurate radiance corrections with limited variation in results across the full range of canopy complexities and incidence angles.  相似文献   

10.
Light use efficiency (LUE) is an important variable characterizing plant eco-physiological functions and refers to the efficiency at which absorbed solar radiation is converted into photosynthates. The estimation of LUE at regional to global scales would be a significant advantage for global carbon cycle research. Traditional methods for canopy level LUE determination require meteorological inputs which cannot be easily obtained by remote sensing. Here we propose a new algorithm that incorporates the enhanced vegetation index (EVI) and a modified form of land surface temperature (Tm) for the estimation of monthly forest LUE based on Moderate Resolution Imaging Spectroradiometer (MODIS) imagery. Results demonstrate that a model based on EVI × Tm parameterized from ten forest sites can provide reasonable estimates of monthly LUE for temperate and boreal forest ecosystems in North America with an R2 of 0.51 (p < 0.001) for the overall dataset. The regression coefficients (a, b) of the LUE–EVI × Tm correlation for these ten sites have been found to be closely correlated with the average EVI (EVI_ave, R2 = 0.68, p = 0.003) and the minimum land surface temperature (LST_min, R2 = 0.81, p = 0.009), providing a possible approach for model calibration. The calibrated model shows comparably good estimates of LUE for another ten independent forest ecosystems with an overall root mean square error (RMSE) of 0.055 g C per mol photosynthetically active radiation. These results are especially important for the evergreen species due to their limited variability in canopy greenness. The usefulness of this new LUE algorithm is further validated for the estimation of gross primary production (GPP) at these sites with an RMSE of 37.6 g C m? 2 month? 1 for all observations, which reflects a 28% improvement over the standard MODIS GPP products. These analyses should be helpful in the further development of ecosystem remote sensing methods and improving our understanding of the responses of various ecosystems to climate change.  相似文献   

11.
A neural network combined to a neural classifier is used in a real time forecasting of hourly maximum ozone in the centre of France, in an urban atmosphere. This neural model is based on the MultiLayer Perceptron (MLP) structure. The inputs of the statistical network are model output statistics of the weather predictions from the French National Weather Service. These predicted meteorological parameters are very easily available through an air quality network. The lead time used in this forecasting is (t + 24) h. Efforts are related to a regularisation method which is based on a Bayesian Information Criterion-like and to the determination of a confidence interval of forecasting. We offer a statistical validation between various statistical models and a deterministic chemistry-transport model. In this experiment, with the final neural network, the ozone peaks are fairly well predicted (in terms of global fit), with an Agreement Index = 92%, the Mean Absolute Error = the Root Mean Square Error = 15 μg m−3 and the Mean Bias Error = 5 μg m−3, where the European threshold of the hourly ozone is 180 μg m−3.To improve the performance of this exceedance forecasting, instead of the previous model, we use a neural classifier with a sigmoid function in the output layer. The output of the network ranges from [0,1] and can be interpreted as the probability of exceedance of the threshold. This model is compared to a classical logistic regression. With this neural classifier, the Success Index of forecasting is 78% whereas it is from 65% to 72% with the classical MLPs. During the validation phase, in the Summer of 2003, six ozone peaks above the threshold were detected. They actually were seven.Finally, the model called NEUROZONE is now used in real time. New data will be introduced in the training data each year, at the end of September. The network will be re-trained and new regression parameters estimated. So, one of the main difficulties in the training phase – namely the low frequency of ozone peaks above the threshold in this region – will be solved.  相似文献   

12.
Many problems are confronted when characterizing a type 1 diabetic patient such as model mismatches, noisy inputs, measurement errors and huge variability in the glucose profiles. In this work we introduce a new identification method based on interval analysis where variability and model imprecisions are represented by an interval model as parametric uncertainty.The minimization of a composite cost index comprising: (1) the glucose envelope width predicted by the interval model, and (2) a Hausdorff-distance-based prediction error with respect to the envelope, is proposed. The method is evaluated with clinical data consisting in insulin and blood glucose reference measurements from 12 patients for four different lunchtime postprandial periods each.Following a “leave-one-day-out” cross-validation study, model prediction capabilities for validation days were encouraging (medians of: relative error = 5.45%, samples predicted = 57%, prediction width = 79.1 mg/dL). The consideration of the days with maximum patient variability represented as identification days, resulted in improved prediction capabilities for the identified model (medians of: relative error = 0.03%, samples predicted = 96.8%, prediction width = 101.3 mg/dL). Feasibility of interval models identification in the context of type 1 diabetes was demonstrated.  相似文献   

13.
Nuisance blue-green algal blooms contribute to aesthetic degradation of water resources by means of accelerated eutrophication, taste and odor problems, and the production of toxins that can have serious adverse human health effects. Current field-based methods for detecting blooms are costly and time consuming, delaying management decisions. Methods have been developed for estimating phycocyanin concentration, the accessory pigment unique to freshwater blue-green algae, in productive inland water. By employing the known optical properties of phycocyanin, researchers have evaluated the utility of field-collected spectral response patterns for determining concentrations of phycocyanin pigments and ultimately blue-green algal abundance. The purpose of this research was to evaluate field spectroscopy as a rapid cyanobacteria bloom assessment method. In-situ field reflectance spectra were collected at 54 sampling sites on two turbid reservoirs on September 6th and 7th in Indianapolis, Indiana using ASD Fieldspec (UV/VNIR) spectroradiometers. Surface water samples were analyzed for in-vitro pigment concentrations and other physical and chemical water quality parameters. Semi-empirical algorithms by Simis et al. [Simis, S., Peters, S., Gons, H. (2005). Remote sensing of the cyanobacterial pigment phycocyanin in turbid inland water. American Society of Limnology and Oceanography 50(11): 237–245] were applied to the field spectra to predict chlorophyll a and phycocyanin absorption at 665 nm and 620 nm, respectively. For estimation of phycocyanin concentration, a specific absorption coefficient of 0.0070 m2 mg PC-1 for phycocyanin at 620 nm, aPC?(620), was employed, yielding an r2 value of 0.85 (n = 48, p < 0.0001), mean relative residual value of 0.51 (σ = 1.41) and root mean square error (RMSE) of 19.54 ppb. Results suggest this algorithm could be a robust model for estimating phycocyanin. Error is highest in water with phycocyanin concentrations of less than 10 ppb and where phycocyanin abundance is low relative to chlorophyll a. A strong correlation between measured phycocyanin concentrations and biovolume measurements of cyanobacteria was also observed (r = 0.89), while a weaker relationship (r = 0.66) resulted between chlorophyll a concentration and cyanobacterial biovolume.  相似文献   

14.
Detection of hazardous chemical species by changing the electrical conductivity of a semiconductor matter is a proposed and applied way for decreasing their subsequent unpleasant effects. Recently, many examples of using inorganic or organic materials, polymeric, and also nano-sized species as sensors were reported in which, in some cases, those matters were strongly affective and suitable.In this project, we have made an assessment on whether the graphene segment or C20 fullerene, able to sense the existence of cyanogen chloride NCCl? In order to gain trustable results, the possible reaction pathways along with the adsorption kinetics were investigated. Moreover, the electronic density of states DOS showed that C20 fullerene senses the existence of cyanogen chloride agent with a clearer signal (ΔEg = 0.0110 eV) compared to the graphene segment (ΔEg = 0.0001 eV). Also the adsorption energy calculations showed that cyanogen chloride could be adsorbed by the fullerene in a multi-step process (Eads1 = −0.852 kcal mol−1; Eads2 = −0.446 kcal mol−1; Eads3 = −2.330 kcal mol−1).  相似文献   

15.
Aboveground dry biomass was estimated for the 1.3 M km2 forested area south of the treeline in the eastern Canadian province of Québec by combining data from an airborne and spaceborne LiDAR, a Landsat ETM+ land cover map, a Shuttle Radar Topographic Mission (SRTM) digital elevation model, ground inventory plots, and vegetation zone maps. Plot-level biomass was calculated using allometric relationships between tree attributes and biomass. A small footprint portable laser profiler then flew over these inventory plots to develop a generic airborne LiDAR-based biomass equation (R2 = 0.65, n = 207). The same airborne LiDAR system flew along four portions of orbits of the ICESat Geoscience Laser Altimeter System (GLAS). A square-root transformed equation was developed to predict airborne profiling LiDAR estimates of aboveground dry biomass from GLAS waveform parameters combined with an SRTM slope index (R2 = 0.59, n = 1325).Using the 104,044 quality-filtered GLAS pulses obtained during autumn 2003 from 97 orbits over the study area, we then predicted aboveground dry biomass for the main vegetation areas of Québec as well as for the entire Province south of the treeline. Including cover type covariances both within and between GLAS orbits increased standard errors of the estimates by two to five times at the vegetation zone level and as much as threefold at the provincial level. Aboveground biomass for the whole study area averaged 39.0 ± 2.2 (standard error) Mg ha? 1 and totalled 4.9 ± 0.3 Pg. Biomass distributions were 12.6% northern hardwoods, 12.6% northern mixedwood, 38.4% commercial boreal, 13% non-commercial boreal, 14.2% taiga, and 9.2% treed tundra. Non-commercial forests represented 36% of the estimated aboveground biomass, thus highlighting the importance of remote northern forests to C sequestration. This study has shown that space-based forest inventories of northern forests could be an efficient way of estimating the amount, distribution, and uncertainty of aboveground biomass and carbon stocks at large spatial scales.  相似文献   

16.
A blue organic light-emitting device, based on an iridium phosphorescent dopant in a polyvinylcarbazole host, has been modified by the addition of an external CaS:Eu inorganic phosphor layer. By incorporating a surfactant in the phosphor mixture, a uniform coating could be achieved by drop-casting. The resulting hybrid device exhibited white light emission, with Commission Internationale de l’Eclairage, CIE (x, y) coordinates of x = 0.32, y = 0.35. No significant change in these coordinates was observed for current densities in the range 25–510 A m?2. The maximum power efficiencies of the white device was 2.3 lm W?1 at a brightness of 254 cd m?2.  相似文献   

17.
In this study, the Marshall Stability (MS) of asphalt concrete under varying temperature and exposure times was modelled by using fuzzy logic and statistical method. This is an experimental study conducted using statistics and fuzzy logic methods. In order to investigate the Marshall Stability of asphalt concrete based on exposure time and environment temperature, exposure times of 1.5, 3, 4.5 and 6 h and temperatures of 30, 40 and 50 °C were selected. The MS of the asphalt concrete at 17 °C (in laboratory environment temperature) was used as reference. The results showed that the MS of the asphalt core samples decreased 40.16% at 30 °C after 1.5 h and 62.39% after 6 h. At 40 °C the decrease was 74.31% after 1.5 h, and 78.10% after 6 h. At 50 °C the stability of the asphalt decreased 83.22% after 1.5 h, 88.66% after 6 h. The relationships between experimental results, fuzzy logic model and statistical results exhibited good correlation. The correlation coefficient was R = 0.99 for fuzzy logic model and R2 = 0.9 for statistical method. Based on the results of the study, it could be said that both the fuzzy logic method and statistical methods could be used for modelling of the stability of asphalt concrete under varying temperature and exposure time.  相似文献   

18.
A dataset of 237 human Ether-à-go-go Related Gene (hERG) potassium channel inhibitors (180 of which were used for model building and validation, whereas 57 constituted the “true” external prediction set) collected from 22 literature sources was modeled by 3D-SDAR. To produce reliable and reproducible classification models for hERG blocking, the initial set of 180 chemicals was split into two subsets: a balanced modeling set consisting of 118 compounds and an unbalanced validation set comprised of 62 compounds. A PLS bagging-like algorithm written in Matlab was used to process the data and assign each compound to one of the two (hERG+ or hERG-) activity classes. The best predictive model evaluated on the basis of a fully randomized hold-out test set (comprising 20% of the modeling set) used 4 latent variables and a grid of 6 ppm × 6 ppm × 1 Å in the C-C region, 6 ppm × 30 ppm × 1 Å in the C-N region, and 30 ppm × 30 ppm × 1 Å in the N-N region. An overall accuracy of 0.84 was obtained for both the hold-out test set and the validation set. Further, an external prediction set consisting of 57 drugs and drug derivatives was used to estimate the true predictive power of the reported 3D-SDAR model – a slight reduction of the overall accuracy down to 0.77 was observed. 3D-SDAR map of the most frequently occurring bins and their projection on the standard coordinate space of the chemical structures allowed identification of a three-center toxicophore composed of two aromatic rings and an amino group. A U test along the distance axis of the most frequently occurring 3D-SDAR bins was used to set the distance limits of the toxicophore. This toxicophore was found to be similar to an earlier reported phospholipidosis (PLD) toxicophore.  相似文献   

19.
Artificial intelligent methods are today extensively used in many areas. They are known as powerful tools to solve engineering problems with uncertainties. The purpose of this study was to develop a model, using artificial intelligent methods, for estimating air-demand ratio in venturi weirs. For this aim, Adaptive Network based Fuzzy Inference Systems (ANFIS) and Artificial Neural Network (ANNs) methods were used. The test results revealed that ANFIS model predicted the measured values at higher accuracy than ANNs model. Average correlation coefficients (R2) in ANFIS models were achieved equal to 0.9623 for β = 0.75 and 0.9666 for β = 0.50. Extremely good agreement between the predicted and measured values confirms that ANFIS model can be successfully used to predict air-demand ratio in venturi weirs.  相似文献   

20.
API-X70 microalloyed steel is one of the most conventional materials that has been used to produce the pipelines used in oil and gas industry. This steel is produced by thermo mechanical processing (TMP). Prediction of steady state hot flow behavior of metals during TMP, for design of its forming process is of great importance. In this research, flow curves of API-X70 were obtained using hot torsion test at temperature range of 950–1150 °C and strain rates of 0.001–3 s−1. Genetic algorithm (GA) was used to find parameters of steady state stress semi-empirical model in the way that minimizing the difference between experimental data and model output. The optimal combination of GA parameters were chosen by Taguchi design of experiments(DOE) method in order to increase efficiency of GA. Accuracy of developed model to predict flow stress in steady state region was evaluated through statistical methods. Results showed a good agreement between developed model and experimental data with R2 = 0.99 and this model can predict steady state flow stress well.  相似文献   

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