QSPR相关论文
定量结构-性质/活性关系(Quantitative Strueture-property/Activity Relationship,QSPR/QSAR)是当今比较热门的研究领域,本文介绍......
Tuberculosis,an infectious disease caused by Mycobacterium tuberculosis(M.tb),affects currently one third of the worlds ......
多氯代二苯硫醚(Polychlorinated Biphenyl Sulfides,PCDPSs)是一类结构与多氯代二苯醚(Polychlorinatedbiphenyl,PCDEs)和多溴代......
Norm index-based QSPR model to predict density of ionic liquid at variable temperatures and pressure
Ionic liquids have been widely utilized in chemical industry and material science owing to superior physicochemical prop......
PT-OP14:Quantitative Structure-Permeation Relationships for Hydroxamic Acids Transport across Biolog
In this study, biological membrane such as inner layer of the egg of Gall domesticus (hen) was used as controlling barri......
C8H18 化合物的同分异构体共有18 种,结构不同性质存在差异.根据C8H18 同分异构体的空间坐标,应用Chem window 6.0 和Chem Office ......
Spectroscopic Analyzes on Interaction of Thiazolo[2,3-b]pyrimidine Analogues with Bovine Serum Album
The interaction between thiazolo[2,3-b]pyrimidine (TZPM) analogues and bovine serum albumin (BSA) was investigated by fl......
S-(+)-Wieland-MiescherKetone是许多活性天然产物全合成的关键原料,市场需求量大.目前,S-(+)-Wieland-MiescherKetone通常由Trito......
Consensus Hologram QSAR Model Studying on the Aqueous Hydroxyl Radical Oxidation Reaction Rate Const
The combination of hologram quantitative structure-activity relationship(HQSAR)and consensus modeling was employed to st......
层间距是层状双金属氢氧化物类材料的重要性质。可控合成具有特定层间距的层状双金属氢氧化物材料是一个有意义的材料设计研究......
有机磷杀螺增效剂为取代乙腈肟磷酸酯和硫代磷酸酯类化合物,对日本血吸虫中间宿主钉螺有杀灭增效作用,因此得到广泛的应用。该类化......
Consensus Hologram QSAR Model Studying on the Aqueous Hydroxyl Radical Oxidation Reaction Rate Const
The combination of hologram quantitative structure-activity relationship(HQSAR)and consensus modeling was employed to st......
Polychlorinated dibenzo-p-dioxins(PCDDs) are a group of important persistent organic pollutants.They are highly toxic an......
Estimation of surface tension of organic compounds using quantitative structure-property relationshi
A novel quantitative structure-property relationship(QSPR) model for estimating the solution surface tension of 92 organ......
Quantitative structure-property relationships(QSPRs) have been developed to predict the thermal stability for a set of 2......
A three-descriptor quantitative structure-property relationship (QSPR) model,based on the support vector machine (SVM) a......
Application of a new SPA-SVM coupling method for QSPR study of electrophoretic mobilities of some or
In this work, two chemometrics methods are applied for the modeling and prediction of electrophoretic mobilities of some......
Heterogeneous Fenton degradation of azodyes catalyzed by modified polyacrylonitrile fiber Fe complex
The amidoximated polyacrylonitrile (PAN) fiber Fe complexeswere prepared and used as the heterogeneous Fenton catalysts ......
应用ChemWindow绘图软件对50个有机酮化合物作图,通过SymApps程序计算分子3D构型得到其分子空间坐标.在Wiener指数基础上定义了空......
借鉴分子拓扑图的距离矩阵和邻接矩阵,建立烯烃顺反异构体的结构矩阵。以分子结构矩阵的行列向量的范数为参数建立数学模型,对烯烃......
采用支持向量机回归(SVR)方法研究了39个麻醉药毒性的定量构效关系,基于留一法交叉验证的结果,模型的相关系数为0.970。结果表明,......
用DFT-B3LYP方法,在较高基组6-311G**水平上对28种取代苯甲醛类化合物进行全优化计算获得了相应量子化学参数,利用线性逐步回归法......
QSPR Studies on the Physicochemical Properties of Polychlorinated Diphenyl Sulfides——The Application
Based on the relationship between the quantitative structure and property(QSPR) of organic compounds, the surface electr......
对手性化合物的保留因子和分离因子进行定量结构-特征关系(QSPR)研究,对于预测保留因子和分离因子甚至对映体的洗脱顺序都起着重要......
有效预测La_xM_(1-x-z)R_zMn_yN_(1-y)O_3型新钙钛矿材料的居里温度对于指定居里温度的材料设计至关重要。本工作构建了基于支持向......
建立了烷烃分子的3D构型并提取了分子结构参数,采用最佳子集回归方法建立了烷烃导热率与分子结构参数PEI,ICR,Pol,S0K的QSPR模型.......
Correlation between Molecular Structures and Relative Electrophoretic Mobility in Capillary Electrop
The quantitative relationship between relative electrophoretic mobility in capillary electrophoresis for a series of 31 ......
运用拓扑理论探讨了氯代苯在盐水溶液中盐效应常数ks 与氯代苯和盐结构之间的定量关系 ,给出了新的计算方法 ;计算了盐效应常数ks ......
在一种新的烷烃分子子图编码方法基础上 ,对烷烃系列 7种热力学函数进行了估计和预测 ,取得了良好结果。对吉布斯自由能ΔGf,原子......
在一种新的烷烃分子子图编码方法基础上 ,对烷烃的系列 ( 8种 )物理性质进行了拟合和预测 ,取得了满意结果。对摩尔体积MV ,摩尔折......
运用函数连接型神经网络研究 3 8种取代芳烃化合物的分子结构—毒性的定量构效关系 (QSAR) ,计算结果与MLR计算结果比较 ,前者比后......
Quantitative structure property relationship (QSPR) method is used to study the correlation models between the structur......
期刊
在分子价连接性指数的基础上 ,定义了分子中原子的价点价δyi 这一特征值 ,δyi=mi·Zi·(Zi-hi)·(8-Ni) hi 2ni [4·(Li+pi)·(n......
Prediction of Aqueous Solubility for 209 Polychlorinated Diphenyl Ethers from Molecular Structural P
Optimized calculations of 209 polychlorinated diphenyl ethers (PCDEs) and diphenyl ethers were carried out at the B3LYP/......
化合物结构性质定量关系QSPR（Quantitative Structure-Property Relationships）已成为化学计量学的一个十分重要的分支,通过建立QSPR......
很多持久性有机污染物(POPs)具有半挥发性,会挥发进入到大气环境中。由于悬浮在大气中的颗粒物具有孔隙结构并含有有机相成分,气相......
Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic
The distribution of organic compounds in stored lipids affects their migration,transformation,bioaccumulation,and toxici......
本文综述了药物动力学、特别是透膜转运和代谢过程,以吗啡类镇痛药和磺胺药为例说明了定量构动
This article reviews pharmacok......
长期以来,利用图论方法根据化合物的结构特征生成的各种拓扑指数以研究定量结构活性关系(QSAR)与定量结构-性质关系(QSPR)一直是......
本文提出一种新的拓扑指数——距离-边数拓扑指数S_q,并用于研究饱和链烃类化合物的理化性质,获得比较满意的结果.与其它已有的拓......
系统研究了图论方法在定量构效（性）关系（ＱＳＡＲ／ＱＳＰＲ）中的应用．本文研究提出了一种新的指数Ｌ，并发现它与烷烃１３ＣＮＭＲ有良好线性相关性．......
With quantum chemical parameters,topological indexes,and physical chemistry parameters as descriptors,a quantitative str......
Prediction of Aqueous Solubility of Hydrocarbons Using A Quantitative Structure-Property Relationshi
Based on the molecular structure and characteristics of molecular structure, a new topological method is developed and u......
本文利用拓扑指数ｘｚ研究饱和烷烃物理化学性质，对含２-９个碳原子饱和烷烃共７４个分子的计算结果表明，ｘｚ指数不仅有较好的结构选择性，而且有较好......
Experimental and QSPR Studies on n-Octanol/water Partition Coefficient (lgK_(ow)) of Substituted Ani
The n-octanol/water partition coefficients (lgKow) of 18 substituted anilines were determined at 25 ℃ by shake-flask me......
