Combinatorial drug therapy can improve the therapeutic effect and reduce the corresponding adverse events.
strategies to classify synergistic vs. antagonistic drug pairs is more efficient than ...experimental strategies. However, most of the developed methods have been applied only to cancer therapies. In this study, we introduce a novel method, XGBoost, based on five features of drugs and biomolecular networks of their targets, to classify synergistic vs. antagonistic drug combinations from different drug categories. We found that XGBoost outperformed other classifiers in both stratified fivefold cross-validation (CV) and independent validation. For example, XGBoost achieved higher predictive accuracy than other models (0.86, 0.78, 0.78, and 0.83 for XGBoost, logistic regression, naïve Bayesian, and random forest, respectively) for an independent validation set. We also found that the five-feature XGBoost model is much more effective at predicting combinatorial therapies that have synergistic effects than those with antagonistic effects. The five-feature XGBoost model was also validated on TCGA data with accuracy of 0.79 among the 61 tested drug pairs, which is comparable to that of DeepSynergy. Among the 14 main anatomical/pharmacological groups classified according to WHO Anatomic Therapeutic Class, for drugs belonging to five groups, their prediction accuracy was significantly increased (odds ratio < 1) or reduced (odds ratio > 1) (Fisher's exact test,
< 0.05). This study concludes that our five-feature XGBoost model has significant benefits for classifying synergistic vs. antagonistic drug combinations.
A structurally simple molecular 1,10‐phenanthroline‐Cu complex on a mesostructured graphene matrix that can be active and selective toward CO2 reduction over H2 evolution in an aqueous solution is ...reported. The active sites consist of Cu(I) center in a distorted trigonal bipyramidal geometry, which enables the adsorption of CO2 with η1‐COO‐like configuration to commence the catalysis, with a turnover frequency of ≈45 s−1 at −1 V versus reversible hydrogen electrode. Using in situ infrared spectroelectrochemical investigation, it is demonstrated that the Cu complex can be reversibly heterogenized near the graphene surface via potential control. An increase of electron density in the complex is observed as a result of the interaction from the electric field, which further tunes the electron distribution in the neighboring CO2. It is also found that the mesostructure of graphene matrix favored CO2 reduction on the Cu center over hydrogen evolution by limiting mass transport from the bulk solution to the electrode surface.
1,10‐phenanthroline‐Cu is an active CO2 reduction catalyst on a mesostructured graphene electrode in aqueous solution. The Cu(I) site is reversibly heterogenized near graphene surfaces with potential control to commence catalysis. The mesostructure of graphene suppresses hydrogen evolution by limiting mass transport from electrolyte to electrode, while CO2 reduction is not sensitive to this variation.
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FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
Potassium deficiency and irreversible loss of potassium at the initial cycle of potassium-ion batteries inevitably reduce their energy density and cycle life. Cathode pre-potassiation before battery ...assembling is an efficient method to address these issues but faces problems such as safety risks and high cost. Herein, we report an economic and facile potassium compensation strategy employing a self-sacrificial agent (
i.e.
, K
2
C
4
O
4
) at cathodes to improve the performances of potassium-ion batteries. We found that with the addition of K
2
C
4
O
4
in a P3-type K
0.5
MnO
2
cathode, the initial Coulombic efficiency of the electrode can be significantly improved from 53.6% to the reported highest one of 93.5%. Moreover, we demonstrate that the decomposition of K
2
C
4
O
4
during the charge process contributes to the formation of a thin and F-rich cathode electrolyte interphase layer on the surface of the electrode, benefiting for the improved kinetics and interfacial stability of K
0.5
MnO
2
cathodes. As a result, a K
2
C
4
O
4
-assisted potassium-ion full cell shows about three times higher energy density (220 W h kg
1
) and much enhanced capacity retention than the K
2
C
4
O
4
-free cell without any pre-potassiation treatment. The potassium compensation strategy provides an effective approach to overcome the existing technical hurdles for the development of potassium-based energy storage systems.
A low-cost and high-efficiency K
2
C
4
O
4
is used as a potassium reservoir source to boost the electrochemical performance of potassium-ion batteries, and how this strategy is expected to promote their practical application.
The impoundment of the Three Gorges Reservoir (TGR) has changed water-sand transport regime, with inevitable effects on phosphorus transport behavior in the TGR. In this study, we measured phosphorus ...fractions in water and suspended particles transported from upstream rivers of the TGR (the Yangtze River, the Jialing River and the Wu River) to reservoir inner region over the full operation schedule of the TGR. The aim was to determine how phosphorus fractions in water and particulate phases varied in response to natural hydrological processes and reservoir operations. The results showed that total phosphorus concentration (TP) in water in the TGR inner region was 0.17±0.05mg/L, which was lower than that in the Yangtze River (0.21±0.04mg/L) and the Wu River (0.23±0.03mg/L), but higher than that in the Jialing River (0.12±0.07mg/L). In the TGR inner region, there was no clear trend of total dissolved phosphorus (TDP), but total particulate phosphorus (TPP) showed a decreasing trend from tail area to head area because of particle deposition along the TGR mainstream. In addition, the concentrations of TPP in water and particulate phosphorus in a unit mass of suspended particles (PP) in the TGR inner region were higher in October 2014 and January 2015 (the impounding period and high water level period) than that in July 2015 (the low water level period). The temporal variations of PP and TPP concentrations in the TGR may be linked to the change of particle size distribution of suspended particles in the TGR. The particle size tended to be finer due to large-size particle deposition under stable hydrodynamic conditions in the process of TGR impoundment, resulting in high adsorption capacities of phosphorus in suspended particles. The results implied that phosphorus temporal variations in the TGR could exert different impacts on water quality in the TGR tributaries.
A simplified model showing effects of upstream river inputs and reservoir operation on phosphorus temporal variations in the TGR. Display omitted
•Phosphorus fractions in water-particulate phases were observed over the full scheduled operations.•Phosphorus fraction concentrations showed significantly spatial-temporal variations in the TGR.•The differences of upstream river inputs affected phosphorus fraction allocation in the TGR.•Upstream river inputs and reservoir operation affected phosphorus temporal variations in the TGR.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Understanding dynamic mechanical properties of hydrate reservoirs is essential for ensuring safety and economic hydrate production. The modulus, damping ratio, and Poisson's ratio are critical ...parameters in interpreting seismic surveys and well logging data and the stability prediction of hydrate reservoirs during production or under earthquake conditions. In this paper, the shear and Young's moduli and damping ratios were evaluated by conducting resonant column tests on the synthetic hydrate-bearing specimens with respect to hydrate saturation, stress state, strain range, void ratio, pore pressure, and stress history. Regardless of the test conditions, a distinct increase in the damping ratio with an increase in the modulus of hydrate-bearing specimens could be used to identify the hydrate occurrence. The stress and hydrate improve the modulus of hydrate-bearing specimens; however, the exponent enhancement of stress on the modulus of hydrate-bearing specimens is suppressed by high hydrate saturation. In addition, a rapid nonlinear decrease in the normalized modulus of hydrate-bearing specimens with high hydrate saturation occurred under identical strain increments, and the corresponding damping ratio also increased rapidly. Along with the modulus data of other synthetic and natural hydrate-bearing specimens determined using various methods, a definite exponential relationship between Eh = E0 ∗ en∗Sh and different parameter settings was established to satisfy various application conditions. In contrast, the Poisson's ratio of hydrate-bearing sediments should be determined with caution because of its relationship with specimen deformation or damage.
•The modulus degradation and damping ratio curves of hydrate-bearing specimens were governed by the hydrate.•An empirical elastic modulus equation was validated for hydrate-bearing specimens with different application scenarios.•The deformation-related Poisson's ratio of hydrate-bearing specimens were compared under various strain ranges.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
The construction of the ordered health delivery system in China aims to enhance equity and optimize the efficient use of medical resources by rationally allocating patients to different levels of ...medical institutions based on the severity of their condition. However, superior hospitals have been overcrowded, and primary healthcare facilities have been underutilized in recent years. China has developed a new case-based payment method called "Diagnostic Intervention Package" (DIP). The government is trying to use this economic lever to encourage medical institutions to actively assume treatment tasks consistent with their functional positioning and service capabilities.
This study takes Tai'an, a DIP pilot city, as a case study and uses an interrupted time series analysis to analyze the impact of DIP reform on the case severity and service scope of medical institutions at different levels.
The results show that after the DIP reform, the proportion of patients receiving complicated procedures (tertiary hospitals: β
= 0.197, P < 0.001; secondary hospitals: β
= 0.132, P = 0.020) and the case mix index (tertiary hospitals: β
= 0.022, P < 0.001; secondary hospitals: β
= 0.008, P < 0.001) in tertiary and secondary hospitals increased, and the proportion of primary-DIP-groups cases decreased (tertiary hospitals: β
= -0.290, P < 0.001; secondary hospitals: β
= -1.200, P < 0.001), aligning with the anticipated policy objectives. However, the proportion of patients receiving complicated procedures (β
= 0.186, P = 0.002) and the case mix index (β
= 0.002, P < 0.001) in primary healthcare facilities increased after the reform, while the proportion of primary-DIP-groups cases (β
= -0.515, P = 0.005) and primary-DIP-groups coverage (β
= -2.011, P < 0.001) decreased, which will reduce the utilization efficiency of medical resources and increase inequity.
The DIP reform did not effectively promote the construction of the ordered health delivery system. Policymakers need to adjust economic incentives and implement restraint mechanisms to regulate the behavior of medical institutions.
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IZUM, KILJ, NUK, PILJ, PNG, SAZU, UL, UM, UPUK
The dimensions of nanoribbons have a significant impact on their material properties. In the fields of optoelectronics and spintronics, one-dimensional nanoribbons exhibit distinct advantages due to ...their low-dimensional and quantum restrictions. Novel structures can be formed by combining silicon and carbon at different stoichiometric ratios. Using density functional theory, we thoroughly explored the electronic structure properties of two kinds of silicon–carbon nanoribbons (penta-SiC2 and g-SiC3 nanoribbons) with different widths and edge conditions. Our study reveals that the electronic properties of penta-SiC2 and g-SiC3 nanoribbons are closely related to their width and orientation. Specifically, one type of penta-SiC2 nanoribbons exhibits antiferromagnetic semiconductor characteristics, two types of penta-SiC2 nanoribbons have moderate band gaps, and the band gap of armchair g-SiC3 nanoribbons oscillates in three dimensions with the width of the nanoribbon. Notably, zigzag g-SiC3 nanoribbons exhibit excellent conductivity, high theoretical capacity (1421 mA h g−1), moderate open circuit voltage (0.27 V), and low diffusion barriers (0.09 eV), making them a promising candidate for high storage capacity electrode material in lithium-ion batteries. Our analysis provides a theoretical basis for exploring the potential of these nanoribbons in electronic and optoelectronic devices as well as high-performance batteries.
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Metal-free photocatalysts have received increasing attention as nonmetal elements are abundant in the earth and friendly to the environment. Graphitic carbon nitride (g-C3N4) as a typical ...two-dimensional (2D) metal-free photocatalysts for water splitting has attracted increasing interest due to its economic production and environmentally friend features. However, the high photocarriers recombination rate constraint its catalytic activity. Combining the single- or few-layered g-C3N4 nanosheets with other 2D functional materials to form efficient metal-free heterojunction photocatalysts is one of the effective strategies to improve the photocarriers separation. Herein, we introduce a simple and efficient method to scalable preparation few-layered g-C3N4 nanosheets using gas exfoliation of bulk g-C3N4 in liquid nitrogen. Then we introduce the g-C3N4 nanosheets into construct a 2D/2D heterojunction of g-C3N4/graphdiyne by π-π interaction, where graphdiyne (GDY) as a new 2D carbon allotrope, has excellent holes transfer nature. We find that the 2D/2D g-C3N4/GDY photocatalyst with 1% GDY is the optimum condition, with the highest H2 evolution rate of 454.28 μmol h−1. The superior photocatalytic performance may be attributed to the excellent photocarriers separation in g-C3N4 under the built-in field, where GDY can rapid transport holes from g-C3N4 to the sacrificial agents.
Herein, we report a simple and efficient method to scalable preparation few-layered g-C3N4 nanosheets using gas exfoliation of bulk g-C3N4 in liquid nitrogen. The photocatalytic hydrogen evolution performance for the g-C3N4 nanosheets is significantly enhanced by formation the heterojunction of g-C3N4/graphdiyne through π-π interaction, where graphdiyne (GDY) as a new 2D carbon allotrope, has excellent hole transfer nature. The 2D-2D g-C3N4/GDY photocatalyst with 1% GDY has the highest H2 evolution rate of 454.28 μmol h−1, which is about 3 times faster than that of the pure g-C3N4 NS. Display omitted
•Scalable synthesis of few-layered g-C3N4 nanosheets via gas exfoliation approach.•The g-C3N4 nanosheets show great photocatalytic H2 performance.•The g-C3N4/GDY heterojunction exhibits great photocatalytic H2 performance.•The superior photocatalytic performance mechanism is proposed.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
In the context of energy transformation, the importance of energy storage devices in regional integrated energy systems (RIESs) is becoming increasingly prominent. To explore the impact of energy ...storage devices on the design and operation of RIESs, this paper first establishes a bi-level dynamic optimization model with the total system cost as the optimization objective. The optimization model is used to optimize the design of three RIESs with different energy storage devices, including System 1 without an energy storage device, System 2 with a thermal energy storage (TES) device, and System 3 with TES and electrical energy storage (EES) devices. According to the design and operation results, the impact of energy storage devices on the operational performance of RIESs is analyzed. The results show that under the design conditions, energy storage devices can significantly increase the capacity of the combined heating and power units and absorption chillers in System 2 and System 3 and reduce the capacity of the ground source heat pumps and gas boilers; the impact of the TES device on System 3 is more significant. Affected by systems’ configuration, the operating cost, carbon tax, and total cost of System 2 are reduced by 2.9%, 5.5%, and 1.5% compared with System 1, respectively. The EES device can more significantly reduce the operating cost of System 3, with a reduced rate of 5.7% compared with that in System 1. However, the higher equipment cost makes the total cost reduction rate of System 3 less than that of System 1, which is 1.75%. Similar to the design conditions, under the operation conditions, the TES device can effectively reduce the carbon tax, operating cost, and total cost of System 2, while System 3 with an EES device can significantly reduce its operating cost regardless of whether the energy price changes or not. To some extent, this study systematically elucidated the impact of TES and EES devices on the optimal design and operation performance of RIESs and provided a certain reference for the configuration of energy storage devices.
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•Next-generation sequencing technology accelerates rare disease research.•Accumulated genomics information aids orphan drug development.•Novel drug repositioning approaches for rare diseases ...facilitate precision medicine.•Efforts from different stakeholders boost rare disease treatment development.
There are tremendous unmet needs in drug development for rare diseases. Computational drug repositioning is a promising approach and has been successfully applied to the development of treatments for diseases. However, how to utilize this knowledge and effectively conduct and implement computational drug repositioning approaches for rare disease therapies is still an open issue. Here, we focus on the means of utilizing accumulated genomic data for accelerating and facilitating drug repositioning for rare diseases. First, we summarize the current genome landscape of rare diseases. Second, we propose several promising bioinformatics approaches and pipelines for computational drug repositioning for rare diseases. Finally, we discuss recent regulatory incentives and other enablers in rare disease drug development and outline the remaining challenges.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK, ZRSKP
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