Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version [0.03%]
用于KATE系统的生态毒理QSAR模型开发(2009年3月版)
A Furuhama,T Toida,N Nishikawa et al.
A Furuhama et al.
The KAshinhou Tool for Ecotoxicity (KATE) system, including ecotoxicity quantitative structure-activity relationship (QSAR) models, was developed by the Japanese National Institute for Environmental Studies (NIES) using the database of aqua...
Toxicity of organic pollutants to seven aquatic organisms: effect of polarity and ionization [0.03%]
有机污染物的毒性作用于七种水生生物：极性和离子化的影响
W C Qin,L M Su,X J Zhang et al.
W C Qin et al.
The toxicity of organic chemicals to Vibrio fischeri, river bacteria, algae, Daphnia magna and fishes were analysed. The results showed that the toxicity of chemicals to narcotics was dependent on hydrophobicity. A single model for both pol...
A quantitative structure-activity relationship study on serotonin 5-HT6) receptor ligands: indolyl and piperidinyl sulphonamides [0.03%]
血清素（5-HT6）受体配体的定量结构活性研究：吲哚和哌啶磺酰胺类化合物
B K Sharma,P Singh,K Sarbhai et al.
B K Sharma et al.
The serotonin 5-HT(6) binding affinity of indolyl- and piperidinyl-sulphonamide derivatives has been analysed with topological and molecular features with DRAGON software. Analysis of the structural features in conjunction with the biologic...
Exploring the binding features of polybrominated diphenyl ethers as estrogen receptor antagonists: docking studies [0.03%]
关于聚溴二苯醚类物质作为雌激素受体拮抗剂的结合特征研究：分子对接模拟研究
W H Yang,Z Y Wang,H L Liu et al.
W H Yang et al.
The polybrominated diphenyl ethers (PBDEs) accumulating in nature are known to be endocrine-disrupting compounds. Of first concern are those interacting with and altering activity of the human estrogen receptor alpha (hERalpha). In this stu...
J Devillers,H Devillers,A Decourtye et al.
J Devillers et al.
The use of agent-based models (ABMs) is steadily increasing in all the disciplines including environmental chemistry and toxicology. This growth is mainly driven by their ability to address problems that conventional modelling techniques ca...
Prediction of skin sensitization potential using D-optimal design and GA-kNN classification methods [0.03%]
基于D-最优设计和遗传算法优化的k近邻分类法预测皮肤致敏性
S B Gunturi,S S Theerthala,N K Patel et al.
S B Gunturi et al.
Modelling of skin sensitization data of 255 diverse compounds and 450 calculated descriptors was performed to develop global predictive classification models that are applicable to whole chemical space. With this aim, we employed two automa...
Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach [0.03%]
用回归分析和TOPS-MODE方法建立亚硝胺类化合物致癌危险的定量构效关系模型
A M Helguera,G Pérez-Machado,M N D S Cordeiro et al.
A M Helguera et al.
Worldwide, legislative and governmental efforts are focusing on establishing simple screening tools for identifying those chemicals most likely to cause adverse effects without experimentally testing all chemicals of regulatory concern. Thi...
Prediction of acute toxicity to mice by the Arithmetic Mean Toxicity (AMT) modelling approach [0.03%]
采用算术平均毒性模型预测急性毒性
O A Raevsky,V Ju Grigor&#x;ev,E A Modina et al.
O A Raevsky et al.
A modelling approach based on the structural and physicochemical similarity of chemicals to their nearest neighbours is proposed for toxicity estimation. This approach, called Arithmetic Mean Toxicity (AMT) modelling, is illustrated by mean...
Antibacterial activity and QSAR of chalcones against biofilm-producing bacteria isolated from marine waters [0.03%]
从海洋水中分离的生物被膜产生菌的茋类化合物的抗菌活性及其定量结构活性关系研究
P M Sivakumar,V Prabhawathi,M Doble
P M Sivakumar
Biofouling in the marine environment is a major problem. In this study, three marine organisms, namely Bacillus flexus (LD1), Pseudomonas fluorescens (MD3) and Vibrio natriegens (MD6), were isolated from biofilms formed on polymer and metal...
Quantitative structure-activity relationship studies of TIBO derivatives using support vector machines [0.03%]
支持向量机在TIBO衍生物QSAR研究中的应用
R Darnag,A Schmitzer,Y Belmiloud et al.
R Darnag et al.
A quantitative structure-activity relationship (QSAR) study is suggested for the prediction of anti-HIV activity of tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepinone (TIBO) derivatives. The model was produced by using the support vector mach...