Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach [0.03%]
采用基于SMARTS模式的方法鉴定皮肤致敏毒作用机制
S J Enoch,J C Madden,M T D Cronin
S J Enoch
Skin sensitisation is a key endpoint under REACH as it is costly and its assessment currently has a high dependency on animal testing. In order to reduce both the cost and the numbers of animals tested, it is likely that (quantitative) stru...
Molecular graph fingerprint: a new molecular structural characterization method for the modelling and prediction of chromatographic retention behaviour of several persistent organic pollutants [0.03%]
分子图指纹：一种表征持久性有机污染物色谱保留行为的新方法
S Yang,F Tian,Z Li
S Yang
How to extract and characterize information on molecular microstructures is deemed to be the key task to accurately simulate and predict molecular properties. In terms of atomic attributes, atoms in a molecule are divided into three levels....
QSPR checking and validation: a case study with hydroxy radical reaction rate constant [0.03%]
QSPR检验与验证：以羟基自由基反应速率常数为例的研究
D M Hawkins,J J Kraker,S C Basak et al.
D M Hawkins et al.
Traditionally, QSAR and QSPR models have been fitted by splitting the available compounds into separate learning and validation sets. The model is then fitted to the learning set and assessed using the validation set. Cross-validation (CV) ...
An evaluation of the implementation of the Cramer classification scheme in the Toxtree software [0.03%]
Cramer分类系统在Toxtree软件中实现的效果评估
G Patlewicz,N Jeliazkova,R J Safford et al.
G Patlewicz et al.
Risk assessment for most human health effects is based on the threshold of a toxicological effect, usually derived from animal experiments. The Threshold of Toxicological Concern (TTC) is a concept that refers to the establishment of a leve...
ExPlain: finding upstream drug targets in disease gene regulatory networks [0.03%]
基于疾病的基因调控网络寻找上游药物靶点
A Kel,N Voss,T Valeev et al.
A Kel et al.
Different signal transduction pathways leading to the activation of transcription factors (TFs) converge at key molecules that master the regulation of many cellular processes. Such crossroads of signalling networks often appear as "Achille...
Prediction of atmospheric degradation data for POPs by gene expression programming [0.03%]
基因表达编程预测持久性有机污染物的大气降解数据
F Luan,H Z Si,H T Liu et al.
F Luan et al.
Quantitative structure-activity relationship models for the prediction of the mean and the maximum atmospheric degradation half-life values of persistent organic pollutants were developed based on the linear heuristic method (HM) and non-li...
Mode of action-based classification and prediction of activity of uncouplers for the screening of chemical inventories [0.03%]
基于作用机制的解偶联剂活性分类及筛选化学文库中的活性预测模型
S Spycher,T I Netzeva,A P Worth et al.
S Spycher et al.
A new approach for classification of uncouplers of oxidative and photophosphorylation, also suitable for screening of large chemical inventories, is introduced. Earlier fragment-based approaches for this mode of toxic action are limited to ...
Prediction of chemical toxicity with local support vector regression and activity-specific kernels [0.03%]
基于局部支持向量回归和活性特异性内核的化学毒性预测模型
A Maunz,C Helma
A Maunz
We propose a new kernel, based on 2-D structural chemical similarity, that integrates activity-specific information from the training data, and a new approach to applicability domain estimation that takes feature significances and activity ...
Unveiling the potential of Hamigeran-B from marine sponges as a probable inhibitor of Nipah virus RDRP through molecular modelling and dynamics simulation studies [0.03%]
基于分子模拟和动力学模拟研究揭秘海洋海绵中Hamigeran-B作为Nipah病毒RDRP潜在抑制剂的潜力
The Nipah virus (NiV) is an emerging pathogenic paramyxovirus that causes severe viral infection with a high mortality rate. This study aimed to model the effectual binding of marine sponge-derived natural compounds (MSdNCs) towards RNA-dir...