• Title/Summary/Keyword: 저해모델

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HQSAR Analyses on the Tyrosinase Inhibitory Activity of Phenyl-2,2'-methylenebis(cyclohexane-1,3-dione) Analogues (Phenyl-2,2'-methylenebis(cyclohexane-1,3-dione) 유도체의 Tyrosinase 저해활성에 관한 HQSAR 분석)

  • Kim, Sang-Jin;Kim, Young-Ok;Cho, Yoon-Ki;Choi, Won-Seok;Sung, Nack-Do
    • Journal of the Society of Cosmetic Scientists of Korea
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    • v.36 no.3
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    • pp.199-205
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    • 2010
  • The structure-activity relationships (SARs) between a series of phenyl-2,2'-methylenebis(cyclohexane-1,3-dione) analogues (1-22) as substrate molecules and their inhibitory activity against tyrosinase were studied quantitatively using molecular hologram quantitative structure-activity relationships (HQSARs). Based on the results, new compounds with the increased tyrosinase inhibitory activity were designed. In addition, statistically favored E-2 model ($q_2$ = 0.564 & $r_2$ = 0.929) was derived. It is predicted that the activity of the most potent one (P1) of compounds newly designed by the optimized HQSAR E-2 model was $Pred.pI_{50}$ = 5.48 and the predicted inhibitory activity was about 13.4 fold higher than that of the kojic acid used as standard compound.

2D-QSAR Analyses on The Tyrosinase Inhibitory Activity of 2-[(2,6-Dioxocyclohexyl)methyl]-cyclohexane-1,3-dione Analogues (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 유도체의 Tyrosinase 저해활성에 관한 2D-QSAR 분석)

  • Kim, Sang-Jin;Sung, Nack-Do
    • Journal of the Society of Cosmetic Scientists of Korea
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    • v.40 no.4
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    • pp.383-390
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    • 2014
  • The following conclusion was made from the 2D-QSAR model for the tyrosinase inhibitory activity according to the variation of the substituents R1 and R2 in analogues of compound 2-[(2,6-dioxocyclohexyl)methyl]cyclohexane- 1,3-dione (1-23). The best optimized 2D-QSAR model was $Obs.pI_{50}=-0.295({\pm}0.031)TDM$ $-0.120({\pm}0.014)DMZ+0.135({\pm}0.050)DMX.R_2+6.382({\pm}0.17)$, and the correlation $r^2=0.905$) of which was greater than its predictability ($q^2=0.843$). The magnitude of the effect of tyrosinase inhibitory activities was in order of TDM > $DMX.R_2{\geq}DMZ$, and it tended to increase as the hydrophobicity of substrate molecule (ClogP > 0) as well as the steric favor of substituent $R_1$ increased. The analysis of the model implies that inhibitory activity of substrate molecule will increase as $DMX.R_2$ (Dipole moment X component of $R_2$-substituent) increases, while TDM (Total Dipole Moment) and DMZ(Dipole Moment of Z-Component) decrease. As such, it is deemed feasible to conclude, that in order to increase the inhibitory effect, it would be rather desirable to replace the polar groups within the molecules with non-polar functional groups.

Parameter Estimation in Enzymatic Reaction Model (효소반응 모델식에서의 매개변수 추정)

  • 채희정;김지현차형준유영제
    • KSBB Journal
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    • v.5 no.2
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    • pp.133-139
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    • 1990
  • A simple and convenient method was introduced to determine the kinetic parameters for various enzymatic reaction kinetics. The method based on integrated formular can be applied to the parameter estimations from a single experiment. A modified three-parameter model was applied for the parameter estimation in reversible reaction and the equilibrium substrate concentration could be also estimated. It is possible to identify the enzymatic reaction pattern by inspecting the parameter values and the square of the correlation coefficient.

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Ligand Design of 5,5'-Diphenylimidazolidine-2,4-dione Analogues as A New Class of Potent Inhibitors of Fatty Acid Amide Hydrolase (새로운 Fatty Acid Amide Hydrolase 저해제로서 5,5'-Diphenylimidazolidine-2,4-dione 유도체의 리간드 설계)

  • Cho, Jong-Un;Soung, Min-Gyu;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.51 no.2
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    • pp.119-123
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    • 2008
  • 3D-QSARs (3 dimensional quantitative structrue-activity relationships) on the inhibition activities of 3-substituted-5,5'-diphenylimidazolidine-2,4-dione derivatives (1-22) against FAAH (fatty acid amide hydrolase) were studied quantitatively using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indice analysis) methods. The statistical results of the CoMFA 1A and CoMSIA 2F model are better predictability and fitness. And also, the designed X=I, Y=$N_{2}^{+}$-substituent (P1: $Pred.pI_{50}$=6.55), according to the contour maps with information of the two models, showed the most inhibition activity against FAAH.

Microbial Decontamination of Vegetables and Spices Using Cold Plasma Treatments (비열 플라즈마 처리를 이용한 채소와 향신료의 미생물 저감화)

  • Kim, Jung Eun;Kim, In-Hah;Min, Sea C.
    • Korean Journal of Food Science and Technology
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    • v.45 no.6
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    • pp.735-741
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    • 2013
  • Effects of cold plasma treatment (CPT) against Salmonella Typhimurium inoculated on cabbage and lettuce, naturally occurring bacteria in black pepper powder and red pepper powder, and Bacillus cereus inoculated onto red pepper powder were investigated. The numbers of S. Typhimurium on cabbage and lettuce were reduced by $1.5{\pm}0.2CFU/cm^2$ (900W, 5 min) and $1.1{\pm}0.1$ log $CFU/cm^2$ (900W, 10 min), respectively. The numbers of naturally occurring aerobic bacteria in both black pepper powder and red pepper powder were reduced by $2.3{\pm}0.3$ and $0.6{\pm}0.2$ log CFU/g, respectively. The numbers of B. cereus vegetative cells on red pepper powder were reduced by $1.5{\pm}0.1$ log CFU/g, but the numbers of spores remained unchanged. The inhibition of S. Typhimurium on cabbage was adequately described by Fermi's model and the Weibull model. The predicted optimum treatment power and time for S. Typhimurium inoculated onto cabbage were 746 W and 6.8 min, respectively. Our results indicate that CPT represents a useful method for microbial decontamination of vegetables and spices.

CoMFA Analysis on Inhibitory Effect of $3{\beta}$-Hydroxy-12-oleanen-28-oic Acid Analogues on PTP-1B Activity and Prediction of Active Compounds ($3{\beta}$-Hydroxy-12-oleanen-28-oic Acid 유도체들의 PTP-1B 저해활성에 대한 CoMFA 분석과 활성 분자들의 예측)

  • Kim, Sang-Jin;Kim, Se-Gon;Sung, Nack-Do
    • Journal of the Society of Cosmetic Scientists of Korea
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    • v.34 no.2
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    • pp.109-115
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    • 2008
  • The comparative molecular field analyses(CoMFA) models between the substituents with changing groups($R_1{\sim}R_4$) of $3{\beta}$-hydroxy-12-oleanen-28-oic acid derivatives as substrate molecule and their inhibitory activities($pI_{50}$) against protein tyrosine phosphatase(PTP)-1B were derived and discussed quantitatively. The optimized CoMFA F1 model have best predictability and fitness($r^2_{cv.}=0.654$ and $r^2_{ncv.}=0.995$). The order of contribution ratio (%) with CoMFA fields on the inhibitory activities was a steric field(53.0%), electrostatic field(36.2%) and hydrophobic field(10.8%). From the analytical results of CoMFA contour maps, the inhibitory activities were dependent on the R4 group in substrate molecules. Particularly, the new active compounds(P1 & P2) with the inhibitory activity against melanin synthesis were expected.

Automatic Detection of Usability Issues on Mobile Applications (모바일 앱에서의 사용자 행동 모델 기반 GUI 사용성 저해요소 검출 기법)

  • Ma, Kyeong Wook;Park, Sooyong;Park, Soojin
    • KIPS Transactions on Software and Data Engineering
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    • v.5 no.7
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    • pp.319-326
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    • 2016
  • Given the attributes of mobile apps that shorten the time to make purchase decisions while enabling easy purchase cancellations, usability can be regarded to be a highly prioritized quality attribute among the diverse quality attributes that must be provided by mobile apps. With that backdrop, mobile app developers have been making great effort to minimize usability hampering elements that degrade the merchantability of apps in many ways. Most elements that hamper the convenience in use of mobile apps stem from those potential errors that occur when GUIs are designed. In our previous study, we have proposed a technique to analyze the usability of mobile apps using user behavior logs. We proposes a technique to detect usability hampering elements lying dormant in mobile apps' GUI models by expressing user behavior logs with finite state models, combining user behavior models extracted from multiple users, and comparing the combined user behavior model with the expected behavior model on which the designer's intention is reflected. In addition, to reduce the burden of the repeated test operations that have been conducted by existing developers to detect usability errors, the present paper also proposes a mobile usability error detection automation tool that enables automatic application of the proposed technique. The utility of the proposed technique and tool is being discussed through comparison between the GUI issue reports presented by actual open source app developers and the symptoms detected by the proposed technique.

QSAR on the Inhibition Acticity of Flavopiridol Analogues against Breast Cancer MCF-7 (Flavopiridol 유도체에 의한 유방암 MCF-7 세포의 저해 활성에 관한 구조와 활성과의 관계)

  • Soung, Min-Gyu;Joo, Sung-Mo;Song, Ah-Reum;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.50 no.3
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    • pp.147-153
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    • 2007
  • To search for a molecular design of a new breast cancerous inhibitory active compound, 2D-QSAR and HQSAR between the substituents of flavopiridol analogues as substrates and their breast cancerous inhibitory activities against MCF-7 cell were analyzed and discussed quantitatively. It was found that the dispersion with molecule and steric hindrance with substituents will have a tremendous impact on the inhibitory activities from the 2D-QSAR model (1). Also, MR constant is better than that of MS constant as animportant factor. The inhibitory activities from 2D-QSAR model (2) were dependent upon the optimum MR constant (MR = 126 $Cm^3/mol$). Optimized HQSAR model (V) exhibited the best predictability of the inhibitory activities based on the cross-validated $r^2_{cv}$($q^2$= 0.583) and non-cross-validated conventional coefficient ($r^2_{ncv}$= 0.982). From the contribution maps, the inhibitory activity by the imino group on $C_9$ atom was higher than that of the hydroxyl group of $C_8$ atom on the A ring in molecule. Therefore, we can confirm that the dispersion by substituents in molecule is the most important factor in inhibitory activities against MCF-7 cell.

Performance Enhancement of Deep Learning-based Super-Resolution by Adjustment of Training Dataset (훈련 데이터세트의 조절을 통한 딥러닝 기반 Super-Resolution 의 성능 향상)

  • Kwon, Ki-Taek;Seo, Young-Ho
    • Proceedings of the Korean Society of Broadcast Engineers Conference
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    • fall
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    • pp.218-220
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    • 2021
  • 본 논문에서는 CAR(content adaptive resampler)로 축소된 저해상도 이미지를 직접 다른 모델에 여러가지 방식으로 훈련을 시켜 성능을 개선시키고자 하였다. 본 논문에서는 단일 영상 super resolution 에 관하여 여러 기술이 존재하는 상황에 더 나은 기술을 테스트하려 하고 그를 위해 과거의 모델들에 대한 이해가 필요하여 이를 구현하였다. 현재 가장 뛰어난 성능을 보이고 있는 모델 중의 하나인 CAR 에서 복원 전 이미지를 사용하여 훈련을 시키면 더 나은 성능의 모델을 만들 수 있을 것이라고 가정하고 다양한 훈련을 통해 성능을 개선시키고자 하였다.

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Multiresolution-Based Active Contour Model Using Genetic Algorithm (유전자 알고리즘을 이용한 다해상도 기반의 활성 윤곽선 모델)

  • Lee, Ki-Hwan;Yoo, Hyun-Jung;Kim, Hyun-Jun;Kim, Tae-Yong;Cho, Seok-Je
    • Proceedings of the Korea Information Processing Society Conference
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    • 2009.11a
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    • pp.385-386
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    • 2009
  • 활성 윤곽선 모델은 스네이크 모델이라고도 하며 영상에서 물체의 경계를 검출하기위한 효과적인 방법으로 사용되고 있다. 본 논문에서는 초기 윤곽선 문제와 효과적인 경계선 검출을 위해 다해상도 기반의 유전자 알고리즘을 이용한 활성 윤곽선 모델을 제안한다. 입력영상의 해상도를 영상 피마리드 기법으로 저해상도로 축소시키고 초기 윤곽선을 설정한다. 설정된 윤곽선상의 연속된 두 좌표를 유전인자로 선택하고, 유전 연산자를 적용하여 물체의 경계를 찾아간다. 경계가 검출된 저해상도 영상을 단계적으로 확대하여, 보간될 영역의 국부적 활성 윤곽선 에너지를 계산하여 최소 에너지를 갖는 위치에 새로운 윤곽선 좌표를 삽입하여 경계를 형성한다. 제안된 방법은 초기 윤곽선의 위치에 상관없이 경계선을 검출했으며, 형태가 복잡한 물체의 경우에도 효과적으로 경계선을 검출하고 계산 복잡도를 감소시켰다.