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Identifying Novel Drug Targets by iDTPnd:A Case Study of Kinase Inhibitors

Genomics, Proteomics & Bioinformatics 2021年第6期19卷 986-997页

作者： Hammad Naveed Corinna Reglin thomas schubert Xin Gao Stefan T.Arold Michael L.Maitland Toyota Technological Institute at Chicago ChicagoIL 60637USA Department of Computer Science National University of Computer and Emerging SciencesIslamabad 44000Pakistan 2bind GmbH D-93053 RegensburgGermany King Abdullah University of Science and Technology(KAUST) Computational Bioscience Research Center(CBRC)ComputerElectrical and Mathematical Sciences and Engineering(CEMSE)DivisionThuwal 23955Saudi Arabia King Abdullah University of Science and Technology(KAUST) Computational Bioscience Research Center(CBRC)Biological and Environmental Sciences and Engineering(BESE)DivisionThuwal 23955Saudi Arabia Inova Center for Personalized Health and Schar Cancer Institute Falls ChurchVA 22042USA University of Virginia Cancer Center AnnandaleVA 22003USA

Current FDA-approved kinase inhibitors cause diverse adverse effects,some of which are due to the me-chanism-independent effects of these *** these mechanism-independent interactions could improve drug safety and support drug ***,we develop iDTPnd(integrated Drug Target Predictor with negative dataset),a computational approach for large-scale discovery of novel targets for known *** a given drug,we construct a positive structural signature as well as a negative structural signature that captures the weakly conserved structural features of drug-binding *** facilitate assessment of unintended targets,iDTPnd also provides a docking-based interaction score and its statistical *** confirm the interactions of sorafenib,imatinib,dasatinib,sunitinib,and pazopanib with their known targets at a sensitivity of 52%and a specificity of 55%.We also validate 10 predicted novel targets by using in vitro *** results suggest that proteins other than kinases,such as nuclear receptors,cytochrome P450,and MHC class I molecules,can also be physiologically relevant targets of kinase *** method is general and broadly applicable for the identification of protein–small molecule interactions,when sufficient drug–target 3D data are *** code for constructing the structural signatures is available at https://***/Documents/***.

关键词： Protein-drug interaction iDTPnd Kinase inhibitor Drug-binding site signature Drug repurposing

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Warm HTK donor pretreatment reduces liver injury during static cold storage in experimental rat liver transplantation

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Hepatobiliary & Pancreatic Diseases International 2015年第6期14卷 596-602页

作者： Wenzel Schoening Veeravorn Ariyakhagorn thomas schubert Peter Olschewski Andreas Andreou Peter Neuhaus Johann Pratschke Gero Puhl Allgemein- Visceral- & TransplantationschirurgieCharite Campus Virchow Klinikum General and Vascular Surgery Bumrungrad International Hospital Department of Pathology University of Erlangen

BACKGROUND： Organ shortage has led to an increased number of transplantations from extended criteria donors. These organs are more vulnerable to ischemia-reperfusion injury. Thus, improvement of organ preservation is needed. HTK is a widely used preservation solution for static cold storage in liver transplantation. The present study was to investigate the beneficial effect of warm HTK donor pretreatment on liver preservation.

关键词： experimental liver transplantation static cold storage organ preservation ischemia-reperfusion injury

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Structure-property relationships in ILs: A study of the alkyl chain length dependence in vaporisation enthalpies of pyridinium based ionic liquids

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Science China Chemistry 2012年第8期55卷 1525-1531,1-6页

作者： ZAITSAU Dzmitry H. YERMALAYEU Andrei V. EMEL'YANENKO Vladimir N. VEREVKIN Sergey P. WELZ-BIERMANN Urs schubert thomas Department of Physical Chemistry University of Rostock Dr-Lorenz-Weg 1 D-18059 Rostock Germany Evonik Degussa Taiwan Ltd. 133 Minsheng East Road Section Taipei 10596 China 3IoLiTec Ionic Liquids Technologies GmbH Salzstrasse 184 74076 Heilbronn Germany

The enthalpies of vaporization for the series of pyridinium-based ionic liquids with bis(trifluoromethylsulfonyl)imide anion [CnPy][NTf2] (n = 2, 3, 4, 5, and 6) have been determined with the quartz crystal microbalance technique combined with the Langmuir evaporation. The linear dependence of vaporization enthalpies on the chain length has been revealed. New approach based on volumetric, surface tension, and speed of sound measurements has been developed for estimation of heat capacity differences between gas and liquid phase, which were required for adjustment of measured vaporization enthalpies to the ref- erence temperature 298 K.

关键词：离子液体蒸发焓吡啶类烷基链石英晶体微天平长度性能结构

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用合欢木固氮来促进桉树人工林生长

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中南林业调查规划 1991年第2期10卷 59-64页

作者： Dean S.Debell Craig D.Whitesll thomas H.schubert 文彦赵平

夏威夷桉树人工林生长快,但许多地方缺氮。由于合成氮肥成本高,故一般采用合欢木与其它树种混交来补充氮。我们在夏威夷岛上哈马夸海岸的潮湿地带进行试验,试验设计采用五种随机配置方法,反复四次,以便比较。在48个月时得出总的干产量,... 详细信息

夏威夷桉树人工林生长快,但许多地方缺氮。由于合成氮肥成本高,故一般采用合欢木与其它树种混交来补充氮。我们在夏威夷岛上哈马夸海岸的潮湿地带进行试验,试验设计采用五种随机配置方法,反复四次,以便比较。在48个月时得出总的干产量,合欢木纯林是109吨/公顷,合欢木占11％的林分是67吨/公顷,合欢木占34—66％的混交林是103—105吨/公顷,而施肥的桉树纯林是94吨/公顷。同时,混交林和合欢木纯林内土壤氮的总量比施肥的桉树纯林要高。因此,对于高产的人工林采用这种混交方法,合欢木能为桉树提供所需要的氮。

关键词：桉树人工林生长合欢木固氮

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Microwave Design and Performance of PTB 10 V Circuits for the Programmable Josephson Voltage Standard

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World Journal of Condensed Matter Physics 2014年第3期4卷 107-122页

作者： Franz Müller thomas J. Scheller Jinni Lee Ralf Behr Luis Palafox Marco schubert Johannes Kohlmann Physikalisch-Technische Bundesanstalt (PTB) Braunschweig Germany

At Physikalisch-Technische Bundesanstalt (PTB), superconducting 10 V circuits for the programmable Josephson voltage standard (PJVS) are routinely manufactured on the basis of NbxSi1-x barrier junctions. This paper describes in detail the basic design principles for an operating frequency of 70 GHz. It starts with single junctions, discusses their insertion into microstriplines and closes with the whole microwave circuit containing 69,632 NbxSi1-x barrier junctions arranged over 128 microstriplines connected in parallel. The microwave attenuation of this junction type is a key parameter for the 10 V design and we report its experimental determination. Special attention has been devoted to subarrays with just a few Josephson junctions in one of the outermost striplines. The arrangement of these subarrays determines the optimum performance of the complete 10 V series array. The high performance of programmable 10 V circuits fabricated at PTB is characterized by measured operating margins in all subarrays of more than 1 mA centered at the same dc bias current. The observed modulation of the current margins, when changing the frequency around 70 GHz, is explained by microwave reflections caused by the rf waveguide inside the cryoprobe. We determine the current margins in dependence of the output power of a microwave synthesizer and show that 60 mW is sufficient to achieve current margins larger than 1 mA.

关键词： Josephson Voltage Standard Programmable Josephson Voltage Standard (PJVS) SNS Josephson Junction NbxSi1-x Josephson Junction

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Alveolar echinococcosis-spreading disease challenging clinicians: A case report and literature review

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World Journal of Gastroenterology 2013年第26期19卷 4257-4261页

作者： Georgi Atanasov Christoph Benckert Armin Thelen Dennis Tappe Matthias Frosch Dieter Teichmann thomas FE Barth Christian Wittekind Stefan schubert Sven Jonas Department of Visceral Transplantation Thoracic and Vascular Surgery Universitaetsklinik Leipzig Institute of Hygiene and Microbiology University of Würzburg Department of Infectious Diseases and Tropical Medicine Community Hospital Dresden-Neustadt Department of Pathology Universitaetsklinikum Ulm Institute of Pathology Universit tsklinikum Leipzig Department of Gastroenterology and Rheumatology Universitaetsklinik Leipzig

Human alveolar echinococcosis (AE) is a potentially deadly disease; recent studies have shown that the endemic area of Echinococcus multilocularis , its causative agent, is larger than previously known. This disease has low prevalence and remains underreported in Europe. Emerging clinical data show that diagnostic difficulties are still common. We report on a 76-year old patient suffering from AE lesions restricted to the left lobe of the liver who underwent a curative extended left hemihepatectomy. Prior to the resection a liver biopsy under the suspicion of an atypical malignancy was performed. After the intervention he developed a pseudoaneurysm of the hepatic artery that was successfully coiled. Surprisingly, during surgery, the macroscopic appearance of the tumour revealed a growth pattern that was rather typical for cystic echinococcosis (CE), i.e. , a gross tumour composed of multiple large vesicles with several centimeters in diameter. In addition, there were neither extensive adhesions nor infiltrations of the neighboring pancreas and diaphragm as was expected from previous imaging results. The unexpected diagnosis of AE was confirmed by definite histopathology, specific polymerase chain reaction and serology results. This is a rare case of unusual macroscopic presentation of AE that posed immense diagnostic challenges and had an eventful course. To our knowledge this is the first case of an autochthonous infection in this particular geographic area of Germany, the federal state of Saxony. This report may provide new hints for an expanding area of risk for AE and emphasizes the risk of complications in the scope of diagnostic procedures and the limitations of modern radiological imaging.

关键词： Alveolar echinococcosis Echinococcus multilocularis Autochthonous infection Liver resection Hemihepatectomy

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中国地方治理改革、政治参与和政治合法性初探

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经济社会体制比较 2007年第4期 69-77页

作者：何增科王海舒耕德中央编译局当代所德国杜伊斯堡-埃森大学政治系德国图宾根大学汉学研究所

改革开放以来,中国社会利益分化和利益多样化趋势日益明显,利益主体的权利意识也在逐步苏醒。利益主体通过各种方式向各级党委和政府反映自身利益和要求,力图影响政策制订过程。为了回应公民的要求,地方党委和政府进行了治理改革。本文... 详细信息

改革开放以来,中国社会利益分化和利益多样化趋势日益明显,利益主体的权利意识也在逐步苏醒。利益主体通过各种方式向各级党委和政府反映自身利益和要求,力图影响政策制订过程。为了回应公民的要求,地方党委和政府进行了治理改革。本文就探讨了这些地方治理改革与创新是否提高了公民的政治意识,促进了政治参与,增强了政权的政治合法性等问题。

关键词：中国地方治理政治参与政治合法性

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