• 통합자연과학논문집
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• 제4권3호
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• pp.197-201
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• 2011

3D-QSAR techniques including CoMFA have been used a lot for more than two decades now. For now, the perspective of 3D-QSAR has been changed. The realization of gorge activity cliffs and higher chance correlation with many independent variables (IVs) has changed the requirements. Some suggested the benchmarking datasets for 3D-QSAR. However, were they still useful for right reasons? Here, we propose the requirement of any general purpose 3D-QSAR benchmarking datasets for lead optimization, especially for feasibility test of any IVs. Specifically, we summarize the conceptual requirements for an ideal settings for 3D-QSAR especially CoMFA.

• 농약과학회지
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• 제12권1호
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• pp.9-17
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• 2008

일련의 새로운 cyclohexanone 유도체(5-benzofuryl-2-[1-(alkoxyimino)alkyl]-3-hy-droxycyclohex-2-en-1-ones)와 벼(Oryza sativa L.) 및 돌피(Echinochloa crus-galli)에 대한 제초활성과의 정량적인 구조-활성관계(QSARs)를 2D-QSAR 및 HQSAR 방법으로 검토하였다. 일반적으로 HQSAR 모델이 2D-QSAR 모델보다 예측성과 적합성이 좋았다. 2D-QSAR II 모델로부터 돌피의 제초활성은 분자의 Balaban 지수(BI)와 $R_1$ 및 $R_3$-기의 소수성에 의존적이었다. 또한, HQSAR IV 모델에 따라 $R_3=ethyl$ 기가 벼의 제초활성에 기여하는 반면에 5-(cyclohex-3-enyl)-2,3-dihydrobenzofuran 고리 부분은 두 초종의 제초활성에 기여하지 않았다.

• 농약과학회지
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• 제7권1호
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• pp.1-11
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• 2003

새로운 농약을 탐색하고 개발하는데 있어서 고효율 유기함성 (HTOS) 기술과 고효율 검색 (HTS) 기술 등의 발전과 더불어 컴퓨터 화학을 이용한 분자설계 (CAMD) 방법으로 보편화되고 있는 비교 분자장 분석(CoMFA)과 비교 분자 유사성 지수분석(CoMSIA) 등, 3D QSAR 기법들을 위시하여 분자 홀로그램 구조 - 활성관계 (HQSAR) 분석방법 등, QSAR 기법들을 요약하고 그 활용 사례들을 간략하게 소개하였다.

• 통합자연과학논문집
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• 제5권1호
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• pp.1-5
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• 2012

Quantitative structure-activity relationship (QSAR) methodologies have been applied for many years, to correlate the relationship between physicochemical properties of chemical substances and their biological activities to generate a statistical model for prediction of the activities of new chemical entities. The basic principle behind the QSAR models is that, how structural variation is responsible for the difference in biological activities of the compounds. 3D-QSAR has emerged as a natural extension to the classical Hansch and Free-Wilson approaches, which develops the 3D properties of the ligands to predict their biological activities using various chemometric techniques (PLS, G/PLS, ANN etc). It has served as a valuable predictive tool in the design of pharmaceuticals and agrochemicals. This review seeks to provide different 3D-QSAR approaches involved in drug designing process to develop structure-activity relationships and also discussed the fundamental limitations, as well as those that might be overcome with the improved methodologies.

• Applied Biological Chemistry
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• 제46권3호
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• pp.155-164
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• 2003

Biological Hammett Equation에 기초하여 Hansch-Fujita식으로 제안된 정량적인 구조 활성상관(QSAR) 기법 (Sung, Nack-Do (2002) Development of new agrochemicals by quantitative structure-activity relationship (QSAR) methodology. Kor. J. Pestic. Sci. 6: 166-174, 231-243 및 7: 1-11)에 따른 새로운 농약의 탐색과 개발에 관련하여 1990년도를 전후한 국내에서 이루어진 QSAR 기법중 주로 2D QSAR기법의 활용연구 현황에 대하여 조명하였다.

• 농약과학회지
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• 제6권3호
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• pp.166-174
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• 2002

정량적인 분자 구조와 물리-화학적인 성질 사이의 상관관계(QSAR)식을 이용하여 약효성을 예측하고 새로운 농약을 탐색하거나 개발하는데 있어서 효율적인 수단으로 활용되는 QSAR 기법의 발전 과정과 자유 에너지 직선관계(LFER)에 관한 기본 개념을 위시한 QSAR 기법의 목적과 유용성 그리고 장단점과 활용 상 제한점 등에 관한 일반적인 내용에 대하여 간략하게 논의하였다.

• Bulletin of the Korean Chemical Society
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• 제32권7호
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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.

• Archives of Pharmacal Research
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• 제23권4호
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• pp.324-328
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• 2000

Three dimensional QSAR studies for antihistamine and antibradykinin effects of new piperazine derivatives were conducted using the comparative molecular field analysis. Electrostatic and steric factors, but not hydrophobic factor, of the synthesized compounds were correlated with the antagonistic effect.

• 통합자연과학논문집
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• 제4권3호
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• pp.216-221
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• 2011

c-Jun N-terminal kinase-3 (JNK-3) has been shown to mediate neuronal apoptosis and make the promising therapeutic target for neurodegenerative diseases such as Parkinson's disease, Alzheimer's disease, and other CNS disorders. In order to better understand the structural and chemical features of JNK-3, comparative molecular field analysis (CoMFA) was performed on a series of 3,5-disubstituted quinolines derivatives. The best predictions were obtained CoMFA model ($q^2$=0.707, $r^2$=0.972) and the statistical parameters from the generated 3D-QSAR models were indicated that the data are well fitted and have high predictive ability. The resulting contour map from 3D-QSAR models might be helpful to design novel and more potent JNK3 derivatives.

• 통합자연과학논문집
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• 제5권1호
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• pp.6-12
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• 2012

c-Jun N-terminal kinase-3 (JNK-3) has been identified as a promising target for neuronal apoptosis and has the effective therapeutic for neurodegenerative diseases such as Parkinson's disease, Alzheimer's disease, and other CNS disorders. Herein, we report the essential structural and chemical parameters for JNK-3 inhibitors utilizing comparative molecular field similarity indices analysis (CoMSIA) using the derivatives of 3,5-disubstituted quinolines. The best predictions were obtained CoMSIA model (q2=0.834, r2=0.987) and the statistical parameters from the generated 3D-QSAR models were indicated that the data are well fitted and have high predictive ability. The resulting contour map from 3D-QSAR models might be helpful to design novel and more potent JNK3 derivatives.