• Title/Summary/Keyword: Quantitative structure-activity relationship

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The Search of Pig Pheromonal Odorants for Biostimulation Control System Technologies: Prediction of Pig Pheromonal Tetrahydrofuran-2-yl Family Compounds by Means of Ligand Based Approach (생물학적 자극 통제 수단으로 활용하기 위한 돼지 페로몬성 냄새 물질의 탐색: Ligand Based Approach에 의한 돼지 페로몬성 Tetrahydrofuran-2-yl 계 화합물의 예측)

  • Soung, Min-Gyu;Cho, Yun-Gi;Park, Chang-Sik;Sung, Nack-Do
    • Reproductive and Developmental Biology
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    • v.32 no.3
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    • pp.141-146
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    • 2008
  • To search a new porcine pheromonal odorant, the models of four type (2D-QSAR, HQSAR, CoMFA & CoMSlA) were derived from quantitative structure-activity relationship (QSAR) between tetrahydrofuran-2-yl family compounds and their observed binding affinity constants (Obs.p$[Od]_{50}$). The optimized CoMFA model (predictability; $r^{2}_{cv.}(q^2)$=0.886 & correlation coefficient: $r^{2}_{ncv.}$=0.984) from ligand based approaches was confirmed as the best model among them. The $N^{1}$-allyl-$N^{2}$-(tetrahydrofuran-2-yl)methyl)oxalamide (P1), 2-(4-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P5) and 2-(3-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P6) molecules predicted as porcine pheromonal odorant by the CoMFA model were showed relatively high binding affinity constant values (Pred.p$[Od]_{50}=8{\sim}10$) and very lower toxicity values against some sorts of toxicity.

Innovative Teaching Technologies as a Way to Increase Students' Competitiveness

  • Olena M. Galynska;Nataliia V. Shkoliar;Zoriana I. Dziubata;Svitlana V. Kravets;Nataliia S. Levchyk
    • International Journal of Computer Science & Network Security
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    • v.24 no.7
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    • pp.157-169
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    • 2024
  • The article presents an analysis of innovative teaching technologies as a way to increase students' competitiveness. The author found that innovative technologies in education are information and communication technologies relying on computer-based learning. The structure, content of educational software, organization of Web-space are important when using innovative teaching technologies in English classes. We conducted the study in several stages: comparative analysis, synthesis, classification and systematization of the results of psychological and pedagogical, educational and methodological research; study of legislative acts, periodicals in order to identify the state of the research issue, and determining the directions of its solution, as well as subject, goal and objectives of the study. We used modelling to create situations of foreign language professional communication of future IT specialists. Empirical methods involved questionnaires used for identifying the motives of professional development and determining the features of the educational activities of future IT specialists in the process of training. The methods of mathematical statistics allowed to scientifically describe and systematize the obtained data, to identify the quantitative relationship between the studied phenomena, to analyse and summarize the results. We conducted a socio-psychological study during 2016 - 2019. It involved 255 first- and fourth-year students of National Technical University of Ukraine "Igor Sikorsky Kyiv Poly-technic Institute." Innovative information and communication technologies that improve the educational and cognitive activity of students, as well as increase the level of their knowledge have become important in teaching a foreign language in higher educational institutions. These technologies include MOODLE - Modular Object-Oriented Dynamic Learning Environment, business game, integrated pedagogical technology, case study technology. Thus, the information-rich learning process in combination with the use of innovative technologies, well-organized e-learning, interactive training courses, multimedia tools improves the program of teaching and learning foreign languages in general, and English in particular, improves the level of knowledge of future IT specialists and motivation to study and learn foreign languages, allows students to use a variety of authentic materials. We state that all these factors influence the process of individualization of learning and contribute to the successful mastery of a foreign language.

Three Dimensional Quantitative Structure-Activity Relationship Analyses on the Fungicidal Activities of New Novel 2-Alkoxyphenyl-3-phenylthioisoindoline-1-one Derivatives Using the Comparative Molecular Similarity Indices Analyses (CoMSIA) Methodology Based on the Different Alignment Approaches (상이한 정렬에 따른 비교분자 유사성 지수분석(CoMSIA) 방법을 이용한 새로운 2-Alkoxyphenyl-3-phenylthioisoindoline-1-one 유도체들의 살균활성에 관한 3차원적인 정량적 구조와 활성과의 관계)

  • Sung, Nack-Do;Yoon, Tae-Yong;Song, Jong-Hwan;Jung, Hoon-Sung
    • The Korean Journal of Pesticide Science
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    • v.9 no.1
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    • pp.26-34
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    • 2005
  • 3D-QSAR studies for the fungicidal activities against resistance phytophthora blight (RPC; 95CC7303) and sensitive phytophthora blight (Phytopthora capsici) (SPC; 95CC7105) by a series of new 2-alkoxyphenyl-3-phenylthioisoindoline-1-one derivatives (A & B) were studieded using comparative molecular similarity indices analyses (CoMSIA) methodology. From the based on the results, the two CoMSIA models, R5 and S1: as the best models were derivated. The statistical results of the models showed the best predictability and fitness for the fungicidal activities based on the cross- validated value ($q^2=0.714{\sim}0.823$) and non cross-validated, value ($r^2_{ncv.}=0.918{\sim}0.954$), respectively. The model R5 for fungicidal activity of RPC generated from the field fit alignment and combination of electrostatic field, H-bond acceptor field and LUMO molecular orbital field. The model S1 (or S5) for fungicidal activity of SPC generated from the atom based fit alignment and combination of steric field and HOMO molecular orbital field. The models also shows that inclusion of H-bond acceptor field (A) improved the statistical significance of the models. From the based graphical analyses of CoMSIA contribution maps, it was revealed that the novel selective character for fungicidal activities between the two fungi by modify of X-sub-stituent on the N-phenyl group and R-substituent on the S-phenyl group will be able to achivement.

Three Dimensional Quantitative Structure-Activity Relationship on the Fungicidal Activities of New Novel 2-Alkoxyphenyl-3-phenylthioisoindoline-1-one Derivatives Using the Comparative Molecular Field Analyses (CoMFA) Methodology Based on the Different Alignment Approaches (상이한 정렬에 따른 비교 분자장 분석(CoMFA) 방법을 이용한 새로운 2-Alkoxyphenyl-3-phenylthioisoindoline-1-one 유도체들의 살균활성에 관한 3차원적인 정량적 구조와 활성과의 관계)

  • Sung, Nack-Do;Yoon, Tae-Yong;Song, Jong-Hwan;Jung, Hoon-Sung
    • Applied Biological Chemistry
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    • v.48 no.1
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    • pp.82-88
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    • 2005
  • 3D QSAR studies for the fungicidal activities against resistive phytophthora blight (RPC; 95CC7303) and sensitive phytophthora blight (Phytopthora capsici) (SPC; 95CC7105) by a series of new 2-alkoxyphenyl-3-phenylthioisoindoline-1-one derivatives (X: A=propynyl & B=2-chloropropenyl) were studied using comparative molecular field analyses (CoMFA) methodology. The CoMFA models were generated from the two different alignment, atom based fit (AF) alignment and field fit (FF) alignment. The atom based alignment exhibited a higher statistical results than that of field fit alignment. The best models, A3 and A7 using combination fields of H-bond field, standard field, LUMO and HOMO molecular orbital field as additional descriptors were selected to improve the statistic of the present CoMFA models. The statistical results of the two models showed the best predictability of the fungicidal activities based on the cross-validated value $q^2\;(r^2_{cv.}=RPC:\;0.625\;&\;SPC:\;0.834)$, non cross-validated value $(r^2_{ncv.}=RPC:\;0.894\;&\;SPC:\;0.915)$ and PRESS value (RPC: 0.105 & SPC: 0.103), respectively. Based on the findings, the predictive ability and fitness of the model for SPC was better than that of the model for RPC. The fugicidal activities exhibited a strong correlation with steric $(66.8{\sim}82.8%)$, electrostatic $(10.3{\sim}4.6%)$ and molecular orbital field (SPC: HOMO, 12.6% and RPC: LUMO, 22.9%) factors of the molecules. The novel selective character for fungicidal activity between two fungi depend on the positive charge of ortho, meta-positions on the N-phenyl ring and size of hydrophilicity of a substituents on the S-phenyl ring.

A Study on Intelligent Value Chain Network System based on Firms' Information (기업정보 기반 지능형 밸류체인 네트워크 시스템에 관한 연구)

  • Sung, Tae-Eung;Kim, Kang-Hoe;Moon, Young-Su;Lee, Ho-Shin
    • Journal of Intelligence and Information Systems
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    • v.24 no.3
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    • pp.67-88
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    • 2018
  • Until recently, as we recognize the significance of sustainable growth and competitiveness of small-and-medium sized enterprises (SMEs), governmental support for tangible resources such as R&D, manpower, funds, etc. has been mainly provided. However, it is also true that the inefficiency of support systems such as underestimated or redundant support has been raised because there exist conflicting policies in terms of appropriateness, effectiveness and efficiency of business support. From the perspective of the government or a company, we believe that due to limited resources of SMEs technology development and capacity enhancement through collaboration with external sources is the basis for creating competitive advantage for companies, and also emphasize value creation activities for it. This is why value chain network analysis is necessary in order to analyze inter-company deal relationships from a series of value chains and visualize results through establishing knowledge ecosystems at the corporate level. There exist Technology Opportunity Discovery (TOD) system that provides information on relevant products or technology status of companies with patents through retrievals over patent, product, or company name, CRETOP and KISLINE which both allow to view company (financial) information and credit information, but there exists no online system that provides a list of similar (competitive) companies based on the analysis of value chain network or information on potential clients or demanders that can have business deals in future. Therefore, we focus on the "Value Chain Network System (VCNS)", a support partner for planning the corporate business strategy developed and managed by KISTI, and investigate the types of embedded network-based analysis modules, databases (D/Bs) to support them, and how to utilize the system efficiently. Further we explore the function of network visualization in intelligent value chain analysis system which becomes the core information to understand industrial structure ystem and to develop a company's new product development. In order for a company to have the competitive superiority over other companies, it is necessary to identify who are the competitors with patents or products currently being produced, and searching for similar companies or competitors by each type of industry is the key to securing competitiveness in the commercialization of the target company. In addition, transaction information, which becomes business activity between companies, plays an important role in providing information regarding potential customers when both parties enter similar fields together. Identifying a competitor at the enterprise or industry level by using a network map based on such inter-company sales information can be implemented as a core module of value chain analysis. The Value Chain Network System (VCNS) combines the concepts of value chain and industrial structure analysis with corporate information simply collected to date, so that it can grasp not only the market competition situation of individual companies but also the value chain relationship of a specific industry. Especially, it can be useful as an information analysis tool at the corporate level such as identification of industry structure, identification of competitor trends, analysis of competitors, locating suppliers (sellers) and demanders (buyers), industry trends by item, finding promising items, finding new entrants, finding core companies and items by value chain, and recognizing the patents with corresponding companies, etc. In addition, based on the objectivity and reliability of the analysis results from transaction deals information and financial data, it is expected that value chain network system will be utilized for various purposes such as information support for business evaluation, R&D decision support and mid-term or short-term demand forecasting, in particular to more than 15,000 member companies in Korea, employees in R&D service sectors government-funded research institutes and public organizations. In order to strengthen business competitiveness of companies, technology, patent and market information have been provided so far mainly by government agencies and private research-and-development service companies. This service has been presented in frames of patent analysis (mainly for rating, quantitative analysis) or market analysis (for market prediction and demand forecasting based on market reports). However, there was a limitation to solving the lack of information, which is one of the difficulties that firms in Korea often face in the stage of commercialization. In particular, it is much more difficult to obtain information about competitors and potential candidates. In this study, the real-time value chain analysis and visualization service module based on the proposed network map and the data in hands is compared with the expected market share, estimated sales volume, contact information (which implies potential suppliers for raw material / parts, and potential demanders for complete products / modules). In future research, we intend to carry out the in-depth research for further investigating the indices of competitive factors through participation of research subjects and newly developing competitive indices for competitors or substitute items, and to additively promoting with data mining techniques and algorithms for improving the performance of VCNS.