Exploring different classification-dependent QSAR modelling strategies for HDAC3 inhibitors in search of meaningful structural contributors [0.03%]
探索HDAC3抑制剂的不同的分类依赖QSAR建模策略以寻找有意义的结构贡献因素
T Jha,R Jana,S Banerjee et al.
T Jha et al.
Histone deacetylase 3 (HDAC3), a Zn2+-dependent class I HDACs, contributes to numerous disorders such as neurodegenerative disorders, diabetes, cardiovascular disease, kidney disease and several types of cancers. Therefore, the development ...
Exploring chemical space, scaffold diversity, and activity landscape of spleen tyrosine kinase active inhibitors [0.03%]
用于探究脾酪氨酸激酶活性抑制剂化学空间、骨架多样性和活性范围的方法
Danishuddin,M Z Malik,M Kashif et al.
Danishuddin et al.
This study aims to comprehensively characterize 576 inhibitors targeting Spleen Tyrosine Kinase (SYK), a non-receptor tyrosine kinase primarily found in haematopoietic cells, with significant relevance to B-cell receptor function. The objec...
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives [0.03%]
计算机辅助设计新型VEGFR-2抑制剂的见解：取代苯稠合杂核衍生物的SMILES-Based Qsar建模和对接研究
S Gupta,M Kashyap,Y Bansal et al.
S Gupta et al.
Eight QSAR models (M1-M8) were developed from a dataset of 118 benzo-fused heteronuclear derivatives targeting VEGFR-2 by Monte Carlo optimization method of CORALSEA 2023 software. Models were generated with hybrid optimal descriptors using...
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances [0.03%]
全氟和多氟烷基物质临界胶束浓度的预测模型研究
B Creton,E Barraud,C Nieto-Draghi
B Creton
In this study, we focus on the development of Quantitative Structure-Property Relationship (QSPR) models to predict the critical micelle concentration (CMC) for per- and polyfluoroalkyl substances (PFASs). Experimental CMC values for both f...
Predictions of tissue concentrations of myclobutanil, oxyfluorfen, and pronamide in rat and human after oral exposures via GastroPlusTM physiologically based pharmacokinetic modelling [0.03%]
基于GastroPlusTM生理药代动力学模型预测口服后myclobutanil、oxyfluorfen和pronamide在大鼠和人体组织中的浓度分布
F Zhang,T C Erskine,E L McClymont et al.
F Zhang et al.
Heritage agrochemicals like myclobutanil, oxyfluorfen, and pronamide, are extensively used in agriculture, with well-established studies on their animal toxicity. Yet, human toxicity assessment relies on conventional human risk assessment a...
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across [0.03%]
使用QSAR和化学类比法进行的针对狗的农药亚慢性及慢性毒性首次报告
A Kumar,P K Ojha,K Roy
A Kumar
Excessive use of chemicals is the outcome of the industrialization of agricultural sectors which leads to disturbance of ecological balance. Various agrochemicals are widely used in agricultural fields, urban green areas, and to protect fro...
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors [0.03%]
基于配体和结构的含磷化合物作为潜在的金属蛋白酶抑制剂的发现
Y Cañizares-Carmenate,Y Perera-Sardiña,Y Marrero-Ponce et al.
Y Cañizares-Carmenate et al.
In this study, a methodology is proposed, combining ligand- and structure-based virtual screening tools, for the identification of phosphorus-containing compounds as inhibitors of zinc metalloproteases. First, we use Dragon molecular descri...
Quantitative structure-property relationship modelling on autoignition temperature: evaluation and comparative analysis [0.03%]
自燃温度的定量结构-性能关系建模：评估与比较分析
J Chen,L Zhu,J Wang
J Chen
The autoignition temperature (AIT) serves as a crucial indicator for assessing the potential hazards associated with a chemical substance. In order to gain deeper insights into model performance and facilitate the establishment of effective...
Docking and other computing tools in drug design against SARS-CoV-2 [0.03%]
对接和其他计算工具在SARS-CoV-2药物设计中的应用
A V Sulimov,I S Ilin,A S Tashchilova et al.
A V Sulimov et al.
The use of computer simulation methods has become an indispensable component in identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of literature on application of molecular modelling to predict inhibitors against tar...
Exploring crucial structural attributes of quinolinyl methoxyphenyl sulphonyl-based hydroxamate derivatives as ADAM17 inhibitors through classification-dependent molecular modelling approaches [0.03%]
通过分类依赖的分子建模方法探究基于喹啉基甲氧基苯磺酰水杨酸衍生物作为ADAM17抑制剂的关键结构特征
T B Samoi,S Banerjee,B Ghosh et al.
T B Samoi et al.
A Disintegrin and Metalloproteinase 17 (ADAM17), a Zn2+-dependent metalloenzyme of the adamalysin family of the metzincin superfamily, is associated with various pathophysiological conditions including rheumatoid arthritis and cancer. Howev...