• Journal of Photoscience
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• v.8 no.3_4
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• pp.119-121
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• 2001

Three-Dimensional Quantitative Structure-Activity Relationship(QSAR) has been investigated over 67 flavonoids to correlate and predict GI$\sub$50/ values. The partial least-squares(PLS) model was performed to calculate the activity of each derivatives, and this was compared with the actual value. The results of the cross-validated(${\gamma}$$^2$=0.997) values show that cytotoxic activities play an important role which is in good agreement with the observed GI$\sub$50/ values.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2433-2442
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• 2011

The three dimensional quantitative structure activity relationship (3D QSAR) models were developed using Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and docking studies. The fit of Quinazolinone antifolates inside the active site of modeled bovine dihydrofolate reductase (DHFR) was assessed. Both ligand based (LB) and receptor based (RB) QSAR models were generated, these models showed good internal and external statistical reliability that is evident from the $q^2_{loo}$, $r^2_{ncv}$ and $r^2_{pred}$. The identified key features enabled us to design new Quinazolinone analogues as DHFR inhibitors. This study is a building bridge between docking studies of homology modeled bovine DHFR protein as well as ligand and target based 3D QSAR techniques of CoMFA and CoMSIA approaches.

• Journal of Integrative Natural Science
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• v.8 no.2
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• pp.81-88
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• 2015

c-Jun N-terminal kinase-3 (JNK3) is a member of the mitogen-activated protein kinase family (MAPK), and plays an important role in neurological disorders. Therefore, identification of selective JNK3 inhibitor may contribute towards neuroprotection therapies. In this work, we performed hologram quantitative structure-activity relationship (HQSAR) on a series of thiophene trisubstituted derivatives. The best predictions were obtained for HQSAR model with $q^2=0.628$ and $r^2=0.986$. Statistical parameters from the generated QSAR models indicated the data is well fitted and have high predictive ability. HQSAR result showed that atom, bond and chirality descriptors play an important role in JNK3 activity and also shows that electronegative groups is highly favourble to enhance the biological activity. Our results could be useful to design novel and selective JNK3 inhibitors.

• Journal of Preventive Medicine and Public Health
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• v.17 no.1
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• pp.245-250
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• 1984

Reciprocal exchanges of DNA in sister chromatids (SCEs) are induced by various carcinogens and mutagens, although the quantitative relationship between the number of mutations and SCEs induced varies among chemicals. Nevertheless, the analysis of SCEs production by various agents often proposed as a sensitive and quantitative assay for mutagenicity and cytotoxicity. Mercury, even if which has no evidences for mutagenicity and carcinogenicity, is reported to exert some cytotoxic effects, such as chromosomal aberrations or bad influences to ovulation and reproduction in experimental animals, etc.. In this study, tests for sister chromatid exchanges have been carried out on normal human lymphocytes in whole blood culture to add mercury chloride ($HgCl_2$) or methylmercury chloride ($CH_3\;HgCl$) for 72 hr. The results indicate the dose-dependent relationship between the frequencies of SCEs and the concentrations of $HgCl_2,\;CH_{3}HgCl$ and 5-bromo-2'-deoxyuridine (BrdU). Lymphocyte proliferation has depressed in the higher concentration of mercury.

• Journal of the Korean Operations Research and Management Science Society
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• v.31 no.1
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• pp.37-53
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• 2006

SPI (Software Process Improvement) activities have been considered one of the crucial approaches to achieve high quality, productivity and timely delivery of software products and services. The basic premise of SPI model is that higher maturity levels lead to better performance. In this research, the relationships between SPI results and performance were empirically investigated with Korean software companies. CMM key process areas were categorized into two dimensions, 'Process Implementation' and 'Quantitative Management'. The relationship between process implementation and performance was significant, but the relationship between quantitative management and performance was insignificant. The control variable, size of OU(Organizational Unit), did not have significant impact on the relation ships between SPI activities and OU performance.

• Bulletin of the Korean Chemical Society
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• v.25 no.12
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• pp.1874-1876
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• 2004

Quantitative structure activity relationship has been probed for spirosuccinimide-fused tetrahydropyrrolo[1,2-a]pyrazine-1,3-dione derivatives acting as aldose reductase inhibitors. While the spirosuccinimide compounds contain a chiral center, the aldose reductase inhibition assay was performed with racemic mixtures in the published work. As the physicochemical descriptors of the QSAR analysis must be evaluated for a definite molecular structure, we devise a new 'racemic' descriptor as the arithmetic mean of the (R)-enantiomer descriptor and the (S)-enantiomer descriptor. The resultant QSAR model derived from the racemic descriptors outperforms the original QSAR models, closely reproducing the observed activity of optically pure enantiomers as well as racemic mixtures.

• YAKHAK HOEJI
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• v.58 no.1
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• pp.53-57
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• 2014

In recent, the abuse of newly-emerging psychoactive drugs, ('designer drugs') is a rapidly increasing problem in Korean society. Quantitative-structure activity relationship (QSAR) is an alternative method to predict bioactivities of new abused compounds. In this study, cathinone-related new designer drugs, 4-methylbuphedrone and 4-methoxy-N,N-dimethylcathinone were tested for prediction of the bioactivity with QSAR model. The bioactivity of 4-methylbuphedrone and 4-methoxy-N,N-dimethylcathinone was similar to those of methylone. These results suggest that the prediction with QSAR model may provide scientific evidences for regulatory decision.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2717-2722
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• 2009

The use of the classification and regression tree (CART) methodology was studied in a quantitative structure-activity relationship (QSAR) context on a data set consisting of the binding affinities of 39 imidazobenzodiazepines for the α1 benzodiazepine receptor. The 3-D structures of these compounds were optimized using HyperChem software with semiempirical AM1 optimization method. After optimization a set of 1481 zero-to three-dimentional descriptors was calculated for each molecule in the data set. The response (dependent variable) in the tree model consisted of the binding affinities of drugs. Three descriptors (two topological and one 3D-Morse descriptors) were applied in the final tree structure to describe the binding affinities. The mean relative error percent for the data set is 3.20%, compared with a previous model with mean relative error percent of 6.63%. To evaluate the predictive power of CART cross validation method was also performed.

• Journal of Biomedical Engineering Research
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• v.16 no.3
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• pp.359-366
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• 1995

The parameter, B/A, quantifies nonlinearity of the pressure-density relationship of propagation medium. This study investigated quantitative evaluation technique for healing fractured bones using this ultrasonic nonlinear parameter, B/A, obtained by the second harmonic amplitude method. A series of fundamental experiments were performed on cylinder phantoms made of aluminium, which demonstrated potential capability of nonlinear parameter B/A in the diagnosis of healing fractured bones using ultrasound.

• 한국정보디스플레이학회:학술대회논문집
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• 2002.08a
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• pp.115-117
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• 2002

In order to realize a stable rubbing process for the liquid crystal panel, the authors investigated the quantitative evaluation method of rubbing process uniformity. The proposed method focuses on the relationship between the image quality of the LCD panel for gray scale images and the rubbing uniformity. The proposed method indicates rubbing uniformity using quantitative parameters of spots and hairlines on the LCD panel.