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141.
Dragos Horvath Michael Lisurek Bernd Rupp Ronald Kühne Edgar Specker Jens von Kries Didier Rognan C. David Andersson Fredrik Almqvist Mikael Elofsson Per‐Anders Enqvist Anna‐Lena Gustavsson Nikita Remez Jordi Mestres Gilles Marcou Alexander Varnek Marcel Hibert Jordi Quintana Ronald Frank 《ChemMedChem》2014,9(10):2309-2326
This work describes a collaborative effort to define and apply a protocol for the rational selection of a general‐purpose screening library, to be used by the screening platforms affiliated with the EU‐OPENSCREEN initiative. It is designed as a standard source of compounds for primary screening against novel biological targets, at the request of research partners. Given the general nature of the potential applications of this compound collection, the focus of the selection strategy lies on ensuring chemical stability, absence of reactive compounds, screening‐compliant physicochemical properties, loose compliance to drug‐likeness criteria (as drug design is a major, but not exclusive application), and maximal diversity/coverage of chemical space, aimed at providing hits for a wide spectrum of drugable targets. Finally, practical availability/cost issues cannot be avoided. The main goal of this publication is to inform potential future users of this library about its conception, sources, and characteristics. The outline of the selection procedure, notably of the filtering rules designed by a large committee of European medicinal chemists and chemoinformaticians, may be of general methodological interest for the screening/medicinal chemistry community. The selection task of 200K molecules out of a pre‐filtered set of 1.4M candidates was shared by five independent European research groups, each picking a subset of 40K compounds according to their own in‐house methodology and expertise. An in‐depth analysis of chemical space coverage of the library serves not only to characterize the collection, but also to compare the various chemoinformatics‐driven selection procedures of maximal diversity sets. Compound selections contributed by various participating groups were mapped onto general‐purpose self‐organizing maps (SOMs) built on the basis of marketed drugs and bioactive reference molecules. In this way, the occupancy of chemical space by the EU‐OPENSCREEN library could be directly compared with distributions of known bioactives of various classes. This mapping highlights the relevance of the selection and shows how the consensus reached by merging the five different 40K selections contributes to achieve this relevance. The approach also allows one to readily identify subsets of target‐ or target‐class‐oriented compounds from the EU‐OPENSCREEN library to suit the needs of the diverse range of potential users. The final EU‐OPENSCREEN library, assembled by merging five independent selections of 40K compounds from various expert groups, represents an excellent example of a Europe‐wide collaborative effort toward the common objective of building best‐in‐class European open screening platforms. 相似文献
142.
143.
Examination of the Transferability of Technological key Features of Paperboard Deep Drawing Towards the Application in Fast‐Running Packaging Machines 下载免费PDF全文
Marek Hauptmann Thomas Kustermann Manfred Schmalholz Hans Haug Jens‐Peter Majschak 《Packaging Technology and Science》2017,30(1-2):21-31
The deep‐drawing process of paperboard has experienced essential improvement in the recent past; however, the technological advancements have not been transferred to packaging machines yet. Two of the most important issues with regard to the reliable production of high quality 3D shapes are the use of elevated moisture and defined blank holder force profiles. This paper examines a roll preparation method for applying additional water to the paperboard and analyses a spring‐loaded blank holder solution with regard to its achieved accuracy and reliability of the force characteristics. A two‐sided roll application of water on the paperboard using a sponge rubber cover on one of the rolls produces a water intake of up to 12%. The effect of moisture applied by roll preparation is higher compared to conditioning under controlled climate conditions, and the preparation time is reduced to a few seconds. The spring‐loaded blank holder introduced in the paper completely works in position control and avoids the switch over to force control as well as the problem of small position steps, which were necessary during force control. A harmonic oscillation of the blank holder while the material is drawn out of it could not be observed up to an output of 150 cycles per minute. An application of a roll‐based moisturization unit and a spring‐loaded blank holder force in modern packaging machines appears feasible and favourable according to the results of this paper and maintains the capabilities of this 3D forming technology to a large part. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
144.
Jingchi Gao Dr. Yuichiro Hori Takashi Shimomura Mathieu Bordy Prof. Jens Hasserodt Prof. Kazuya Kikuchi 《Chembiochem : a European journal of chemical biology》2020,21(5):656-662
Protein labeling using fluorogenic probes enables the facile visualization of proteins of interest. Herein, we report new fluorogenic probes consisting of a rationally designed coumarin ligand for the live-cell fluorogenic labeling of the photoactive yellow protein (PYP)-tag. On the basis of the photochemical mechanisms of coumarin and the probe–tag interactions, we introduced a hydroxy group into an environment-sensitive coumarin ligand to modulate its spectroscopic properties and increase the labeling reaction rate. The resulting probe had a higher labeling reaction rate constant and a greater fluorescence OFF–ON ratio than any previously developed PYP-tag labeling probe. The probe enabled the fluorogenic labeling of intracellular proteins within minutes. Furthermore, we used our probe to investigate the localization of sirtuin 3 (SIRT3), a mitochondrial deacetylase. Although the nuclear localization of SIRT3 has been controversial, this transient nuclear localization was clearly captured by the rapid, high-contrast imaging enabled by our probe. 相似文献
145.
Rafael Schmitt Markus Kubicek Eva Sediva Morgan Trassin Mads C. Weber Antonella Rossi Herbert Hutter Jens Kreisel Manfred Fiebig Jennifer L. M. Rupp 《Advanced functional materials》2019,29(5)
Memristive devices based on mixed ionic–electronic resistive switches have an enormous potential to replace today's transistor‐based memories and Von Neumann computing architectures thanks to their ability for nonvolatile information storage and neuromorphic computing. It still remains unclear however how ionic carriers are propagated in amorphous oxide films at high local electric fields. By using memristive model devices based on LaFeO3 with either amorphous or epitaxial nanostructures, we engineer the structural local bonding units and increase the oxygen‐ionic diffusion coefficient by one order of magnitude for the amorphous oxide, affecting the resistive switching operation. We show that only devices based on amorphous LaFeO3 films reveal memristive behavior due to their increased oxygen vacancy concentration. We achieved stable resistive switching with switching times down to microseconds and confirm that it is predominantly the oxygen‐ionic diffusion character and not electronic defect state changes that modulate the resistive switching device response. Ultimately, these results show that the local arrangement of structural bonding units in amorphous perovskite films at room temperature can be used to largely tune the oxygen vacancy (defect) kinetics for resistive switches (memristors) that are both theoretically challenging to predict and promising for future memory and neuromorphic computing applications. 相似文献
146.
Jens R. Rostrup-Nielsen 《Chemical engineering science》1995,50(24):4061-4071
The process industry faces new challenges. In particular, environmental objectives call for processes with much higher conversion and better selectivities to minimize the release or removal of products to a degree which would not be economic without considering the environmental objectives. These challenges call for a better understanding of the design basis. The paper analyzes by examples the strength of the “state-of-art” of chemical reactor engineering which as examples formed the basis for progress in ammonia synthesis and in steam reforming. The importance of an integrated approach in process development is illustrated by examples from synthetic gasoline and direct and indirect manufacture of methanol. The new challenges to reactor engineering require more research in a field which has been developed almost to maturity. The better understanding of the micro-kinetics of catalysis has also revealed a complexity which is difficult to describe by the conventional approach. This is in particular true for “ppm reactions” in which one component should be removed down to a ppm level. There is a need to integrate the conventional reactor design models with models describing the fluid mechanics, in particular for reactions carried out with critical mixing (SCR, hydrotreating). Breakthroughs may come from new concepts in combining separation with catalysis and use of transient reactors. This is illustrated by a new solid state alkylation process. In conclusion, chemical engineering science needs more explorative research, if it should not become mature. 相似文献
147.
Jonny Dixneit Florian Vollert Arne Kromm Jens Gibmeier Andreas Hannemann Torben Fischer 《Science & Technology of Welding & Joining》2013,18(3):243-255
ABSTRACTCompared to conventional welding consumables using low transformation temperature (LTT) filler materials is an innovative method to mitigate tensile residual stresses due to delayed martensite transformation of the weld. For the effective usage of LTT filler materials, a deeper understanding of the complex processes that lead to the final residual stress state during multi-pass welding is necessary. Transformation kinetics and the strain evolution of multi-pass welds during welding were investigated in situ at the beamline HEMS@PETRAIII, Germany. Compared to conventional welds, the total strain was reduced and compression strain was achieved when using LTT filler materials. For an optimal use of the LTT effect in the root of multi-pass welds, the alloying concept must be adapted taking care of dilution. 相似文献
148.
Stephan Kruck Christian Eyrich Marcus Scharpf Karl-Dietrich Sievert Falco Fend Arnulf Stenzl Jens Bedke 《International journal of molecular sciences》2013,14(6):10944-10957
In renal cell carcinoma (RCC), single members of the Wnt/β-catenin signaling cascade were recently identified to contribute to cancer progression. However, the role of Wnt1, one of the key ligands in β-catenin regulation, is currently unknown in RCC. Therefore, alterations of the Wnt1/β-catenin axis in clear cell RCC (ccRCC) were examined with regard to clinicopathology, overall survival (OS) and cancer specific survival (CSS). Corresponding ccRCCs and benign renal tissue were analyzed in 278 patients for Wnt1 and β-catenin expression by immunohistochemistry in tissue microarrays. Expression scores, including intensity and percentage of stained cells, were compared between normal kidney and ccRCCs. Data was categorized according to mean expression scores and correlated to tumor and patients’ characteristics. Survival was analyzed according to the Kaplan-Meier and log-rank test. Univariable and multivariable Cox proportional hazard regression models were used to explore the independent prognostic value of Wnt1 and β-catenin. In ccRCCs, high Wnt1 was associated with increased tumor diameter, stage and vascular invasion (p ≤ 0.02). High membranous β-catenin was associated with advanced stage, vascular invasion and tumor necrosis (p ≤ 0.01). Higher diameter, stage, node involvement, grade, vascular invasion and sarcomatoid differentiation (p ≤ 0.01) were found in patients with high cytoplasmic β-catenin. Patients with a high cytoplasmic β-catenin had a significantly reduced OS (hazard ratio (HR) 1.75) and CSS (HR 2.26), which was not independently associated with OS and CSS after adjustment in the multivariable model. Increased ccRCC aggressiveness was reflected by an altered Wnt1/β-catenin signaling. Cytoplasmic β-catenin was identified as the most promising candidate associated with unfavorable clinicopathology and impaired survival. Nevertheless, the shift of membranous β-catenin to the cytoplasm with a subsequently increased nuclear expression, as shown for other malignancies, could not be demonstrated to be present in ccRCC. 相似文献
149.
Tilo Welker Thomas Geiling Heike Bartsch Jens Müller 《International Journal of Applied Ceramic Technology》2013,10(3):405-412
Low‐temperature co‐fired ceramics (LTCC) enable the fabrication of microfluidic elements such as channels and embedded cavities in electrical devices. Hence, LTCC facilitate the realization of complex and integrated microfluidic devices. Examples can be applied in many areas like reaction chambers for synthesis of chemical compounds. However, for many applications it is necessary to have an optically transparent interface to the surroundings. The integration of optical windows in LTCC opens up a wide field of new and innovative applications such as the observation of chemiluminescent reactions. These chemical reactions emit electromagnetic radiation and thus offer a method for noninvasive detection. Thin glasses (≤500 μm) were bonded by thermocompression onto a LTCC substrate. As the bonding agent, a glass frit paste was used. Borosilicate glasses, fused silica as well as silicon were successfully bonded onto LTCC. To join materials with a large coefficient of thermal expansion mismatch (i.e., fused silica and LTCC), it is necessary to limit the heat input to the bond interface. Therefore, a heating structure was integrated into the LTCC substrate beneath the bond interface. This bonding process provides a gas‐tight optical port with a high bond strength. 相似文献
150.
OBJECTIVES: The purpose of this study is to monitor and assess human exposure to pollution in the Arctic which presents a potential future health risk for the local populations. Epidemiological studies in Greenland have shown that human blood levels of several organic contaminants are very high, especially in the North where people depend on local food. In East Greenland (Ittoqqortoormiit (Scoresbysund)) the population shows the highest blood levels of several persistent organic pollutants found in Arctic countries, especially PCB, the levels of which exceed Canadian guideline levels. As in other Arctic countries, the predominant source of these contaminants is the local diet. However, other factors such as smoking may influence the metabolism and thereby the accumulation of toxic substances. STUDY DESIGN: This project is part of the human health program of the ongoing circumpolar "Artic Monitoring and Assessment Programme". Lifestyle, anthropometric factors, and dietary survey results covering 500 men and women from 6 Greenlandic districts were analyzed along with other factors blood lipids, fatty acid profiles, heavy metals and concentrations of persistent organic pollutants (POPs). RESULTS: The dietary survey showed that the traditional food on the average provided 20-30% of the total energy intake. However, the relative monthly meal intake of seal, whale, polar bear, fish and game, and the composition of imported food, varied between districts. Seal and polar bear intake, and, in particular all the plasma n-3 fatty acids, were significantly correlated with organic contaminant concentrations, (betaHCH, chlordanes, DDTs, Hexachlorobenzene, Mirex, PCBs, and toxaphenes) p<0.01(). After adjusting for age, district, dietary factors or plasma n-3 fatty acids, smoking was significantly correlated with high levels of all the above mentioned POPs. CONCLUSION: The main predictors of high contaminant levels in Greenland were age, district, male gender, smoking and high plasma n-3/n-6 ratio as a marker of high dietary intake of local marine mammals. 相似文献