• Bulletin of the Korean Chemical Society
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• 제25권12호
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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.

• Bulletin of the Korean Chemical Society
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• 제25권7호
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• pp.1046-1050
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• 2004

Six physical properties (enthalpy, density, decomposition temperature, solubility in water, pKa values, and hydronium potential) were examined by molecular modeling techniques. The molecular connectivity index, Wiener distance index, and Ad hoc descriptor are employed as structural parameters to encode information about branching, size, cyclization, unsaturation, heteroatom content, and polarizability. This paper examines the correlation of the molecular modeling techniques parameters and the physicochemical properties of amino acids. As a results, calculated values were in agreement with experimental data in the above six physical properties of amino acids and the molecular connectivity index was superior to the other indices in fitting the calculated data.

• Membrane and Water Treatment
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• 제1권3호
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• pp.181-192
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• 2010

A linear quantitative structure-property relationship (QSPR) model is presented for the prediction of rejection in permeation through membrane. The model was produced by using the multiple linear regression (MLR) technique on the database consisting of retention data of 25 pesticides in 4 different membrane separation experiments. Among the 3224 different physicochemical, topological and structural descriptors that were considered as inputs to the model only 50 were selected using several criteria of elimination. The physical meaning of chosen descriptor is discussed in detail. The accuracy of the proposed MLR models is illustrated using the following evaluation techniques: leave-one-out cross validation procedure, leave-many-out cross validation procedure and Y-randomization.

• Bulletin of the Korean Chemical Society
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• 제15권2호
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• pp.106-112
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• 1994

Six physical properties (molecular weight, heat capacity, side chain weight, side chain volume, standard entropy and partial molar volume) of amino acids, peptides and their derivatives were examined by molecular modeling techniques. The molecular connectivity index, Wiener distance index and ad hoc descriptor are employed as structural parameters to encode information about branching, size, cyclization, unsaturation, heteroatom content and polarizability. This paper examines the correlation of the molecular modeling techique's parameters and the physicochemical properties of amino acids and their derivatives. As a result, calculated values were in agreement with experimental data in the above six physical properties of amino acids, peptides and their derivatives and the molecular connectivity index was superior to the other indices in fitting the calculated data.

• 분석과학
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• 제28권4호
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• pp.270-277
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• 2015

비등점은 유기물의 물리화학적 성질을 특정하는데 있어 매우 근본적 요소 중 하나이다. 그러나 기존의 정량적 구조-물성 상관관계식들은 고에너지 물질 등과 같은 특정 물질 군에 대한 실험값들의 부족 등으로 인해 제한적인 응용성을 가지고 있었다. 본 연구에서는 서로 다른 출처로부터의 5,923개의 비등점 자료를 확보하였으며, 이에는 일반적 유기화합물과 더불어 특수목적을 가지는 분자들을 포함하였고, 이들 수집된 데이터 셋을 이용하여 새로운 비등점 예측모델을 개발하는데 사용하였다. 다양한 학습 방법을 이용하여 새로이 수집된 데이터 셋을 이용한 2차원 분자 표현자에 기반한 비등점 모델을 도출하였다. 개발된 예측모델의 적정성과 견고성을 확인하였고, 훈련 셋의 표현자에 기반한 비등점 예측모델의 적용구역을 도출하였다.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.855-861
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• 2012

A pioneering version of an on-line management system for high-energy molecules (MS-HEMs) was developed by the ADD and BMDRC in Korea. The current system can manage the physicochemical and explosive properties of virtual and existing HEMs. The on-line MS-HEMs consist of three main routines: management, calculation, and search. The management routine contains a user-friendly interface to store and manage molecular structures and other properties of the new HEMs. The calculation routine automatically calculates a number of compositional and topological molecular descriptors when a new HEM is stored in the MS-HEMs. Physical properties, such as the heat of formation and density, can also be calculated using group additivity methods. In addition, the calculation routine for the impact sensitivity can be used to obtain the safety nature of new HEMs. The impact sensitivity was estimated in a knowledge-based manner using in-house neural network code. The search routine enables general users to find an exact HEM and its properties by sketching a 2D chemical structure, or to retrieve HEMs and their properties by giving a range of properties. These on-line MS-HEMs are expected be powerful tool for deriving novel promising HEMs.