QsAR相关论文
微塑料作为环境中的一种新兴污染物,由于具有较大的比表面积、容易吸附环境中的有机污染物,从而引起了广泛的关注。水环境中的微塑......
Quantitative Structure-Activity Relationship of （2-Methyl-3-Biphenylyl） Methanol （MBPM）Analogs as PD
癌症是威胁人类生命中最严重的疾病之一。阻断程序性细胞死亡蛋白1（PD-1）和程序性死亡配体1（PD-L1）途径是近年来抑制癌细胞的重大创新......
含氧多环芳烃(OPAHs)是化石燃料不完全燃烧或多环芳烃化学氧化、光化学氧化和生物氧化形成的一类新污染物.迄今,已有许多OPAHs在环......
饮用水中新型环状消毒副产物(disinfection byproducts,DBPs)因具有较高的生物毒性,受到越来越广泛的关注.本文简要概述了国内外饮......
Prediction of second-order rate constants between carbonate radical and organics by deep neural netw
Carbonate radical is among the most important environmental relevant reactive species which govern the transformation an......
超临界水氧化(SCWO)作为一项高效的去除水体中有机污染物的技术已得到了广泛的应用.为了更好地理解含氮有机物污染物在SCWO中总氮(......
类风湿性关节炎是一种慢性和进行性自身免疫性疾病,其病理特征是整个身体多个关节出现对称性肿胀和疼痛。它的大多数临床表现是关......
评估工程纳米材料的风险对于保护人类健康和生态环境至关重要。传统的毒性评估大多依赖于动物体内实验。由于纳米材料在物理化学性......
以分子电性距离矢量(MEDV)有效表征283个有机化合物的分子结构,应用基于预测的变量选择与模型化方法(VSMP)建立283个化合物在鱼体......
重组基因酵母检测法是检测类雌激素物质的基础测试方法，其分子生物学原理简单、易于操作，具有良好的应用前景。然而，逐一检测有机物的......
本文提出了几种基于偏最小二乘回归分析(PLS)的变量选择方法,并将其应用于PCDD/Fs固相蒸气压的建模中。结果表明:受多重共线性的影......
Improving the environmental risk assessment for antibiotics by comparing their chronic and acute tox
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Derivation of oral and GI absorption information from a combination of standard data requirement and
The standard data requirements of China new chemical registration for substances manufactured or imported in quantifies ......
Development and Integration of a novel QSAR to assess potential species differences in developmental
[Background] Under global chemical management schemes, the potential hazards of new chemicals must be assessed.Such an a......
A series of novel diarylpyrimidine with a halogen substituent on the methylene linker between wing I and the central pyr......
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Derivation of oral and GI absorption information from a combination of standard data requirement and
The standard data requirements of China new chemical registration for substances manufactured or imported in quantities ......
为了解有机化学品对细胞抗氧化性能的激活效应与化学品结构间的相关关系，本研究以Tox21毒性测试中对HepG2细胞抗氧化反应元件(ARE)......
会议
硝基多环芳烃(NACs)是一类重要的环境有机污染物。在本研究中，我们基于NACs对鼠伤寒沙门氏菌TA100菌株的突变性数据，建立了定量构效......
QSAR Model for Predicting Acute Toxicity of Pesticides towards Rainbow Trout based on the Norm Index
The pesticides originally are used to kill target organisms,the excessive use of pesticides leads to large environmental......
构效关系(QSAR)和对接(DOCK)是计算机辅助药物设计(CADD)的两个主要工具.二者都从药物配体与蛋白质受体间的对接自由能出发预测药......
Ultraviolet absorption redshift induced direct photodegradationof halogenated parabens under simulat
As disinfection by-products of parabens,halogenated parabens are frequently detected in aquatic environments and exhibit......
Cell mitosis is a complicated and precise process regulated by various proteins temporally and spatially.Recent studies ......
蜕皮激素受体(ecdysone receptor,EcR)广泛存在于昆虫体内,是绿色农药设计的重要靶标1.双酰肼类化合物作用机制与天然蜕皮激素类似......
IE-IL14:Quantitative structure-activity relationship in chemical product design:the sustained drug d
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单线态氧(1O2)是自然水体中一种重要的活性氧物种(ROS),通过激发三线态将能量传递至氧气而形成,1O2对某些有机污染物的氧化转化是......
模型应用域的定义一直是化学建模中的难点问题。与奇异样本诊断不同，模型应用域的定义中目标样本的响应值是未知的，因此无法通过预测......
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......
QSAR models based on kNN Weighted Regression for Acute Aquatic Toxicity toward Daphnia Magna and Bio
The aim of this work was to establish three kinds of kNN weighted regression models to predict and compare the acute......
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研究发现双酚A等9种酚类化合物影响体外淋巴细胞增殖率的实验呈现特殊倒U型非单调剂量-效应关系,为探索其可能的生化机制,本文采用......
多氯化萘(PCNs)是一类持久性有机化合物,共有75种系列物.由于具有较高的化学稳定性、疏水性、阻燃性和杀菌性,被广泛用作电容器、......
The Theoretical studies for the bioactivity of the Erigeside I and its derivatives——The component of
In this paper,theoretical methods including QSAR and quantMm chemistry calculations were used to elucidate the relations......
Quantitative structure activity relationship and toxicity mechanisms of chlorophenols on cells in vi
3-(4,5-dimethylthiazd-2-yl)-2,5-diphenylentrazolium bromide (MTT) reduction assay was used to investigate the acute toxi......
Alkanols，是麻醉混合物，被学习。到 Photobacteriumphosphoreum 的 15 alkanols 的尖锐毒性(15min-EC50 ) 有 hydrophobicity 的大跨......
Development and assessment of quantitative structureactivity relationship models for bioconcentratio
Bioconcentration 因素(BCF ) 为对器官的化学药品的生态的风险评价是很重要的。在这研究，为 8 组混合物的鱼 BCF 的一个量的结构活......
Experimental and epidemiological studies suggest that some man-made and naturally occurring chemicals related to the env......
A quantitative structure-activity relationship (QSAR) of a series of benzothiazole derivatives showing a potent and sele......
目的建立CRTH2拮抗剂的3D-QSAR模型。方法采用比较力场分析(CoMFA)法和比较分子相似性指数分析(CoMSIA)法对103个炔基苯氧乙酸类CR......
安第斯病毒是汉坦病毒的一种,能引起汉坦病毒肺综合征,严重威胁人类的健康和生命安全,但目前尚缺乏有效的治疗办法,病毒抑制肽具有......
