Predicting acute toxicity of pesticides towards Daphnia magna with random forest algorithm [0.03%]
用随机森林算法预测农药对水蚤的急性毒性
S Xu
S Xu
A large number of pesticides are released into the environment, resulting in serious threat for aquatic organisms. In this work, 15 quantum chemical descriptors were used to develop a quantitative structure-activity/toxicity relationship (Q...
Modelling of intrinsic membrane permeability of drug molecules by explainable ML-based q-RASPR approach towards better pharmacokinetics and toxicokinetics properties [0.03%]
基于解释性ML的q-RASPR方法建模药物分子的固有膜通透性以获得更好的药代动力学和毒代动力学性质
I Dasgupta,H Barik,S Gayen
I Dasgupta
Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolis...
Predictive modelling of peroxisome proliferator-activated receptor gamma (PPARγ) IC50 inhibition by emerging pollutants using light gradient boosting machine [0.03%]
轻度梯度增强机在新兴污染物对过氧化物酶增殖物激活受体gamma(PPARγ)的IC50抑制预测建模中的应用
A Awomuti,Z Yu,O Adesina et al.
A Awomuti et al.
Peroxisome proliferator-activated receptor gamma (PPARγ), a critical nuclear receptor, plays a pivotal role in regulating metabolic and inflammatory processes. However, various environmental contaminants can disrupt PPARγ function, leadin...
Identification of potential inhibitors of hypoxanthine-guanine phosphoribosyl transferase for cancer treatment by molecular docking, dynamics simulation and in vitro studies [0.03%]
潜在的次黄嘌呤-鸟苷磷酸核糖转移酶抑制剂的识别在体外实验，分子对接及动力学模拟中用于癌症治疗
O Afzal,A Altharawi,M A Alamri
O Afzal
Hypoxanthine guanine phosphoribosyltransferase 1 (HPRT1) is a mutational biomarker and a housekeeping human reporter gene that is predominantly employed to assess mutation frequencies associated with cancer development. In this study, our p...
Binding mechanism of inhibitors to DFG-in and DFG-out P38α deciphered using multiple independent Gaussian accelerated molecular dynamics simulations and deep learning [0.03%]
利用多个独立的高斯加速分子动力学模拟和深度学习破译抑制剂与DFG-in和DFG-out P38α结合机制
G Xu,W Zhang,J Du et al.
G Xu et al.
P38α has been identified as a key target for drug design to treat a wide range of diseases. In this study, multiple independent Gaussian accelerated molecular dynamics (GaMD) simulations, deep learning (DL), and the molecular mechanics gen...
Molecular mechanism of interactions of SPIN1 with novel inhibitors through molecular docking and molecular dynamics simulations [0.03%]
分子对接和分子动力学模拟研究SPIN1与新型抑制剂相互作用的分子机制
S Wang,R Wang,J Yang et al.
S Wang et al.
Methyllysine reading protein Spindlin 1 (SPIN1) plays a crucial role in histone post-translational modifications and serves as an effective target for the treatment of various malignant tumours. Although several inhibitors targeting SPIN1 e...
Enhanced in silico QSAR-based screening of butyrylcholinesterase inhibitors using multi-feature selection and machine learning [0.03%]
基于多特征选择和机器学习的丁酰胆碱酯酶抑制剂的增强的计算机辅助QSAR筛选方法研究
D Sharmistha,M Prabha,R R Siva Kiran et al.
D Sharmistha et al.
Butyrylcholinesterase inhibition offers one of the formulated solutions to tackle the aggravating symptoms of dementia that downgrades to cholinergic neuronal loss in Alzheimer's disease. We developed a QSAR model to facilitate the identifi...
First report on q-RASTR modelling of hazardous dose (HD5) for acute toxicity of pesticides: an efficient and reliable approach towards safeguarding the sensitive avian species [0.03%]
基于鸟类急性毒性数据的q-RASTR模型预测危害剂量(HD5)研究报告：有效且可靠的保护敏感物种的方法学探讨
S Das,A Bhattacharjee,P K Ojha
S Das
Pesticides are crucial in modern agriculture, significantly enhancing crop productivity by managing pests. It is important to evaluate their toxicity to minimize health risks to bird species and preserve ecosystem balance. Traditional param...
Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers [0.03%]
单体结构和局部对称性片段在模拟聚合物玻璃化温度中的应用
A P Toropova,A A Toropov,V O Kudyshkin et al.
A P Toropova et al.
A scheme for constructing models of the 'structure-glass transition temperature of a polymer' is proposed. It involves the representation of the molecular structure of a polymer through the architecture of monomer units represented through ...
Targeting human arginyltransferase and post-translational protein arginylation: a pharmacophore-based multilayer screening and molecular dynamics approach to discover novel inhibitors with therapeutic promise [0.03%]
基于药效团的多层筛选和分子动力学方法发现具有治疗潜力的人类精氨酰-tRNA合成酶及蛋白质精氨酰化翻译后修饰的新抑制剂
R Naga,S Poddar,A Jana et al.
R Naga et al.
Protein arginylation mediated by arginyltransferase 1 is a crucial regulator of cellular processes in eukaryotes by affecting protein stability, function, and interaction with other macromolecules. This enzyme and its targets are of immense...