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Drug-Target Interactions Prediction Based on Signed Heterogeneous Graph Neural Networks

Chinese Journal of Electronics 2024年第1期33卷 231-244页

作者： ming CHEN Yajian jiANG Xiujuan LEI yi PAN Chunyan ji Wei jiANG College of Information Science and Engineering Hunan Normal University School of Computer Science Shaanxi Normal University Faculty of Computer Science and Control Engineering Shenzhen Institute of Advanced TechnologyChinese Academy of Sciences Computer Science Department BNU-HKBU United International College

Drug-target interactions(DTIs) prediction plays an important role in the process of drug *** computational methods treat it as a binary prediction problem, determining whether there are connections between drugs and targets while ignoring relational types information. Considering the positive or negative effects of DTIs will facilitate the study on comprehensive mechanisms of multiple drugs on a common target, in this work, we model DTIs on signed heterogeneous networks, through categorizing interaction patterns of DTIs and additionally extracting interactions within drug pairs and target protein pairs. We propose signed heterogeneous graph neural networks(SHGNNs), further put forward an end-to-end framework for signed DTIs prediction, called SHGNN-DTI,which not only adapts to signed bipartite networks, but also could naturally incorporate auxiliary information from drug-drug interactions(DDIs) and protein-protein interactions(PPIs). For the framework, we solve the message passing and aggregation problem on signed DTI networks, and consider different training modes on the whole networks consisting of DTIs, DDIs and PPIs. Experiments are conducted on two datasets extracted from Drug Bank and related databases, under different settings of initial inputs, embedding dimensions and training modes. The prediction results show excellent performance in terms of metric indicators, and the feasibility is further verified by the case study with two drugs on breast cancer.

关键词： Drugs Training Proteins Measurement Message passing Prediction methods Graph neural networks

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Isocyanide-Based One-Pot Cascade Synthesis of 3-Acyl Isoindolinones

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Chinese Journal of Chemistry 2024年第3期42卷 259-263页

作者： jia Liu yi-ming Zhu Xiao-Ping Xu Shun-Jun ji Key Laboratory of Organic Synthesis of jiangsu Province College of ChemistryChemical Engineering and Materials Science & Collaborative Innovation Center of Suzhou Nano Science and TechnologySoochow UniversitySuzhouJiangsu215123 China Suzhou Baolidi Functional Materials Research Institute SuzhouJiangsu215144 China

A series of 3-acyl-substituted isoindolinone derivatives were synthesized in a one-pot manner via the reaction of o-bromobenzaldehydes,isocyanides,and carboxylic acids in the presence of palladium catalyst and base. The reaction employing easily available starting materials features simple operation and high efficiency. The mechanistic study showed that the reaction might undergo 1) Pd-catalyzed [3+2] cyclization of o-bromobenzaldehyde with isocyanide and the re-insertion of another molecule of isocyanide,2) addition of carboxylic acid to in situ formed ketenimine followed by a rearrangement relay to give 3,3-diacyl-substituted isoindolinone derivative. Further transformations of the obtained products through decarbonylation could also be realized.

关键词： One-pot reaction Isocyanide Pd catalysis Rearrangement reaction Isoindolinone

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Effect of solute Ce,Mn,and Si on mechanical properties of silicon steel:insights from DFT calculations

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Journal of Iron and Steel Research International 2024年第3期31卷 700-709页

作者： Xiang-jun Liu ji-chun Yang Hui-ping Ren Xiao-bin jia ming-yi Zhang Chang-qiao Yang School of Materials and Metallurgy Inner Mongolia University of Science and TechnologyBaotou 014010Inner MongoliaChina Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resource Inner Mongolia University of Science and TechnologyBaotou 014010Inner MongoliaChina Inner Mongolia North Heavy Industries Group Co. Ltd.Baotou 014010Inner MongoliaChina Inner Mongolia Metal Material Research Institute Baotou 014010Inner MongoliaChina

The influence of solute Ce,Mn,and Si on the mechanical properties of silicon steel was investigated by first-principles ***,Mn,and Si can all be solubilized in Fe *** significantly reduces the incompressibility and rigidity of the system but also significantly improves the toughness and *** effect of Mn on mechanical properties of the system is not *** has a significant effect on the improvement in incompressibility and rigidity but a limited effect on the improvement in toughness and *** metallic bond strength of Fe-Ce,Fe-Mn,and Fe-Si doped systems is weaker than that of the pure Fe system,which can be used to explain the reduction in the incompressibility and rigidity of these doped *** relatively high electron cloud density in the doped system may be responsible for the increase in toughness.

关键词： Silicon steel Rare earth First-principles calculation Elastic modulus Electronic structure

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Quality assessment of friction-stir-welded aluminum alloy welds via three-dimensional force signals

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Advances in Manufacturing 2024年第1期12卷 61-75页

作者： ji-Hong Dong yi-ming Huang jia-Lei Zhu Wei Guan Xu-Kai Ren Huan-Wei Yu Lei Cui Beijing Institute of Petrochemical Technology Beijing102617People’s Republic of China Beijing Academy of Safety Engineering and Technology Beijing102617People’s Republic of China AVIC Manufacturing Technology Institute Beijing100024People’s Republic of China Tianjin Key Laboratory of Advanced Joining Technology School of Materials Science and EngineeringTianjin UniversityTianjin300350People’s Republic of China Shaoxing Special Equipment Testing Institute Shaoxing Key Laboratory of Special Equipment Intelligent Testing and EvaluationShaoxing312071ZhejiangPeople’s Republic of China

An online detection technology must be developed for realizing the real-time control of friction stir *** this study,the three-dimensional force exerted on a material during friction stir welding was collected synchronously and the relationship between the forces and welding quality was *** results indicated that the fluctuation period of the traverse force was equal to that of the lateral force during the stable welding *** phase difference between two horizontal forces wasπ/*** values of the horizontal forces increased with welding speed,whereas their amplitudes remained the *** proposed force model showed that the traverse and lateral forces conformed to an elliptical curve,and this result was consistent with the behavior of the measured *** variational mode decomposition was used to process the plunge *** intrinsic mode function that represented the real fluctuation in the plunge force varied at the same frequency as the spindle rotational *** tunnel defects occurred,the fluctuation period features were consistent with those obtained during normal welding,whereas the ratio parameter defined in this study increased significantly.

关键词： Friction stir welding(FSW) Three-dimensional force model Variational mode decomposition Tunnel defect

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Advances in the study of gastric organoids as disease models

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World Journal of Gastrointestinal Oncology 2024年第5期16卷 1725-1736页

作者： yi-Yang Liu De-Kun Wu ji-Bing Chen You-ming Tang Feng jiang Graduate School Guangxi University of Chinese MedicineNanning 530011Guangxi Zhuang Autonomous RegionChina Teaching Experiment and Training Center Guangxi University of Chinese MedicineNanning 530011Guangxi Zhuang Autonomous RegionChina Central Laboratory Ruikang Hospital Affiliated to Guangxi University of Traditional Chinese MedicineNanning 530011Guangxi Zhuang Autonomous RegionChina Department of Digestive Disease Ruikang Hospital Affiliated to Guangxi University of Traditional Chinese MedicineNanning 530011Guangxi Zhuang Autonomous RegionChina AIDS Research Center Ruikang Hospital Affiliated to Guangxi University of Traditional Chinese MedicineNanning 530011Guangxi Zhuang Autonomous RegionChina

Gastric organoids are models created in the laboratory using stem cells and sophisticated three-dimensional cell culture *** models have shown great promise in providing valuable insights into gastric physiology and advanced disease *** review comprehensively summarizes and analyzes the research advances in culture methods and techniques for adult stem cells and induced pluripotent stem cell-derived organoids,and patient-derived *** potential value of gastric organoids in studying the pathogenesis of stomach-related diseases and facilitating drug screening is initially *** construction of gastric organoids involves several key steps,including cell extraction and culture,three-dimensional structure formation,and functional *** the structure and function of the human stomach by disease modeling with gastric organoids provides a platform to study the mechanism of gastric cancer induction by Helicobacter *** addition,in drug screening and development,gastric organoids can be used as a key tool to evaluate drug efficacy and toxicity in preclinical *** can also be used for precision medicine according to the specific conditions of patients with gastric cancer,to assess drug resistance,and to predict the possibility of adverse ***,despite the impressive progress in the field of gastric organoids,there are still many unknowns that need to be addressed,especially in the field of regenerative ***,the reproducibility and consistency of organoid cultures are major challenges that must be *** challenges have had a significant impact on the development of gastric ***,as technology continues to advance,we can foresee more comprehensive research in the construction of gastric *** research will provide better solutions for the treatment of stomach-related diseases and personalized medicine.

关键词： Organoids Stomach neoplasms Helicobacter pylori Drug evaluation Preclinical Precision

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PAHs removal by soil washing with thiacalix[4]arene tetrasulfonate

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Environmental Science and Ecotechnology 2024年第5期21卷 256-267页

作者： Le-Yao Xing Guan-Han Meng ji-Xian Yang ming-Han Xu yi-ming Xu Hai-Xiao Xie Ai-jie Wang yi-Lu Sun State Key Laboratory of Urban Water Resource and Environment School of EnvironmentHarbin Institute of TechnologyHarbin150090China Key Laboratory of Environmental Biotechnology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing100085China Hangzhou Yanqu Information Technology Co. Ltd.Y2Hangzhou310003China

Remediating soil contaminated with polycyclic aromatic hydrocarbons(PAHs)presents a significant environmental challenge due to their toxic and carcinogenic *** PAHs remediation methodsdchemical,thermal,and bioremediationdalong with conventional soil-washing agents like surfactants and cyclodextrins face challenges of cost,ecological harm,and *** we show an effective and environmentally friendly calixarene derivative for PAHs removal through soil ***[4]arene tetrasulfonate(TCAS)has a unique molecular structure of a sulfonate group and a sulfur atom,which enhances its solubility and facilitates selective binding with *** forms host-guest complexes with PAHs through p-p stacking,OH-p interactions,hydrogen bonding,van der Waals forces,and electrostatic *** interactions enable partial encapsulation of PAH molecules,aiding their desorption from the soil *** results show that a 0.7%solution of TCAS can extract approximately 50%of PAHs from contaminated soil while preserving soil nutrients and minimizing adverse environmental *** research unveils the pioneering application of TCAS in removing PAHs from contaminated soil,marking a transformative advancement in resource-efficient and sustainable soil remediation strategies.

关键词： Calixarenes Soil-washing Host-guest interaction PAHs

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跛了脚的“法治”——与夏勇先生商榷

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法律科学（西北政法大学学报） 2006年第2期24卷 3-9页

作者：易继明中国社会科学院北京100720

夏勇先生《法治与公法》一文的论述和“法治问题归根结底是一个公法问题”的论断有待商榷。法治很难分为私法意义上的法治和公法意义上的法治,而且法治与以德育人(治德)存在着一种互动关系,要实现法治的价值,必须公私为谋,德法兼备;否则... 详细信息

夏勇先生《法治与公法》一文的论述和“法治问题归根结底是一个公法问题”的论断有待商榷。法治很难分为私法意义上的法治和公法意义上的法治,而且法治与以德育人(治德)存在着一种互动关系,要实现法治的价值,必须公私为谋,德法兼备;否则,便是跛了脚的“法治”。

关键词：法治公法私法德治

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专利的公共政策--以印度首个专利强制许可案为例

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华中科技大学学报（社会科学版） 2014年第2期28卷 76-82页

作者：易继明北京大学法学院北京100871

2013年德国拜耳公司诉印度拿特科公司一案中,印度知识产权上诉委员会维持了授权拿特科公司的药品强制许可。这是印度首个专利强制许可案,对发展中国家有导向性作用,也将对欧美大型药剂企业的知识产权战略产生巨大影响。本世纪初建立在... 详细信息

2013年德国拜耳公司诉印度拿特科公司一案中,印度知识产权上诉委员会维持了授权拿特科公司的药品强制许可。这是印度首个专利强制许可案,对发展中国家有导向性作用,也将对欧美大型药剂企业的知识产权战略产生巨大影响。本世纪初建立在《多哈健康宣言》《总理事会决议》以及《修订TRIPS协议议定书》基础上的药品强制许可机制,让发展中国家和最不发达国家的民众能够负担起必要的基础药品,一定程度上缓解了这些国家某些公共健康危机。不过,机制建立至今,实际案例还是屈指可数。中国专利法上虽有这一制度,但却从未利用这一公共政策工具颁发过一例强制许可。在财产性权利和生命健康权利发生根本性冲突时,作为一种公共政策工具,专利强制许可可以在医药市场上加以运用。

关键词：拜耳公司诉拿特科公司案专利强制许可公共政策

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中国物权法草案的修改意见:总体结构与制定目的

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河北法学 2005年第8期23卷 20-25页

作者：易继明中国社会科学院法学研究所北京100720

在中国民法典制定进程中,单行法模式也是一种较为现实的选择。全国人大常委会2004年10月15日委员长会议审议稿《中华人民共和国物权法(草案)》采五编制结构,虽不失严谨,但也是作茧自缚。物权法在总体设计上应该采取较为松散的结构模式... 详细信息

在中国民法典制定进程中,单行法模式也是一种较为现实的选择。全国人大常委会2004年10月15日委员长会议审议稿《中华人民共和国物权法(草案)》采五编制结构,虽不失严谨,但也是作茧自缚。物权法在总体设计上应该采取较为松散的结构模式。一种可供选择的总体结构包括12章和附则,依次为:通则,所有权,关于土地、矿藏、森林、草原、江海湖泊等自然资源的使用,地役权,居住权,典权,抵押权,质权,留置权,让与担保,优先权,占有,以及施行法。作为一部单行法,物权法在第1条中规定立法目的是有必要的。草案第1条规定基本上体现了物权法的价值取向,但也有失宽泛。建议将该条修改为:“为了保护物权权利人的民事权益,明确物的归属,充分发挥物的效用,制定本法。”

关键词：总体结构物权法制定目的修改意见 2004年10月中华人民共和国全国人大常委会中国民法典编制结构结构模式总体设计自然资源让与担保立法目的价值取向民事权益委员长所有权地役权居住权抵押权留置权优先权

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Enhancing Low-Frequency Microwave Absorption Through Structural Polarization Modulation of MXenes

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Nano-Micro Letters 2024年第10期16卷 435-452页

作者： Bo Shan Yang Wang Xinyi ji yi Huang College of Light Industry Science and Engineering State Key Laboratory of Biobased Fiber Manufacturing TechnologyTianjin University of Science and TechnologyTianjin 300457People's Republic of China National Institute for Advanced Materials Tianjin Key Laboratory of Metal and Molecule Based Material ChemistryKey Laboratory of Functional Polymer MaterialsCollaborative Innovation Center of Chemical Science and Engineering(Tianjin)School of Materials Science and EngineeringNankai UniversityTianjin 300350People's Republic of China

Two-dimensional carbon-based materials have shown promising electromagnetic wave absorption capabilities in mid-and high-frequency ranges,but face challenges in low-frequency absorption due to limited control over polarization response mecha-nisms and ambiguous resonance *** this study,we pro-pose a novel approach to enhance absorption efficiency in aligned three-dimensional(3D)MXene/CNF(cellulose nanofibers)cavities by modifying polarization properties and manipulating resonance response in the 3D MXene *** controlled polarization mechanism results in a significant shift of the main absorption region from the X-band to the S-band,leading to a remarkable reflection loss value of-47.9 dB in the low-frequency ***,our findings revealed the importance of the oriented electromagnetic coupling in influencing electromagnetic response and microwave absorption *** present study inspired us to develop a generic strategy for low-frequency tuned absorption in the absence of magnetic element participation,while orientation-induced polarization and the derived magnetic resonance coupling are the key controlling factors of the method.

关键词： Hierarchical structure MXene Microwave absorption Low-frequency

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