D Mackay,J A Arnot,E P Petkova et al.
D Mackay et al.
The physico-chemical properties relevant to the equilibrium partitioning (bioconcentration) of chemicals between organisms and their respired media of water and air are reviewed and illustrated for chemicals that range in hydrophobicity. Re...
Use of principal component analysis and a spectral mapping technique for the evaluation of the antifungal activity of anthracene-based synthetic dyes [0.03%]
主成分分析和光谱图技术在苊类合成染料抗真菌活性评价中的应用研究
G Oros,T Cserháti
G Oros
The antifungal activity of 14 anthracene-based synthetic dyes and 6 reference compounds was measured on 36 fungal strains and the data matrix was evaluated separately by principal component analysis (PCA) and using a spectral mapping techni...
M I Skvortsova,V A Palyulin,N S Zefirov
M I Skvortsova
A novel method is suggested for constructing topological indices (TIs) of molecular graphs which models human logic. This method is described in terms of a block scheme, consisting of the mutually connected elementary blocks. In each block ...
Application of the linear interaction energy method for rational design of artemisinin analogues as haeme polymerisation inhibitors [0.03%]
线性相互作用能方法在合理设计抗疟药物青蒿素衍生物中的应用研究
M Srivastava,H Singh,P K Naik
M Srivastava
The anti-malarial activity of artemisinin-derived drugs appears to be mediated by an interaction of the drug's endoperoxide bridge with intra-parasitic haeme. The binding affinity of artemisinin analogues with haeme were computed using line...
T Ringsted,N Nikolov,G E Jensen et al.
T Ringsted et al.
Human Cytochrome P450 (CYP) is a large group of enzymes that possess an essential function in metabolising different exogenous and endogenous compounds. Humans have more than 50 different genes encoding CYP enzymes, among these a gene encod...
DFT study on the bromination pattern dependence of electronic properties and their validity in quantitative structure-activity relationships of polybrominated diphenyl ethers [0.03%]
基于量化结构活性关系的多溴代二苯醚电子性质与溴化模式依赖性的DFT研究
C G Gu,X H Ju,X Jiang et al.
C G Gu et al.
With quantum chemical computation of density functional theory (DFT), the electronic properties including the polarisabilities, polarisability anisotropies and quadrupole moments of a total of 209 congeners of polybrominated diphenyl ethers...
Estimation of molecular diffusivity of pure chemicals in water: a quantitative structure-property relationship study [0.03%]
基于QSAR的化合物在水中的分子扩散系数估算研究
F Gharagheizi,M Sattari
F Gharagheizi
A quantitative structure-property relationship (QSPR) study was performed to predict the molecular diffusivity of pure chemicals in water. A genetic-algorithm-based multivariate linear regression (GA-MLR) was applied to select the most stat...
How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR) [0.03%]
QSAR/QSPR的非正确开展方式是什么？
J C Dearden,M T D Cronin,K L E Kaiser
J C Dearden
Although thousands of quantitative structure-activity and structure-property relationships (QSARs/QSPRs) have been published, as well as numerous papers on the correct procedures for QSAR/QSPR analysis, many analyses are still carried out i...
Molecular simulation of polycyclic aromatic hydrocarbon sorption to black carbon [0.03%]
多环芳烃在黑碳上的吸附作用的分子模拟研究
J J H Haftka,J R Parsons,H A J Govers
J J H Haftka
Strong sorption of hydrophobic organic contaminants to soot or black carbon (BC) is an important environmental process limiting the bioremediation potential of contaminated soils and sediments. Reliable methods to predict BC sorption coeffi...
K van Leeuwen,T W Schultz,T Henry et al.
K van Leeuwen et al.
Hazard assessments of chemicals have been limited by the availability of test data and the time needed to evaluate the test data. While available data may be inadequate for the majority of industrial chemicals, the body of existing knowledg...