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...
Selective inhibition mechanism of three inhibitors to BRD4 uncovered by molecular docking and molecular dynamics simulations [0.03%]
分子对接和分子动力学模拟揭示三种BRD4抑制剂的选择性作用机制
W Chen,L Sang,R Wang et al.
W Chen et al.
Bromodomain-containing protein 4 (BRD4) plays an important role in gene transcription in a variety of diseases, including inflammation and cancer. However, the mechanism by which the BRD4 inhibitors bind selectively to its bromodomain 1 (BR...
Uncovering blood-brain barrier permeability: a comparative study of machine learning models using molecular fingerprints, and SHAP explainability [0.03%]
基于分子指纹的机器学习模型揭示血脑屏障通透性及其SHAP可解释性研究
E Raveendrakumar,B Gopichand,H Bhosale et al.
E Raveendrakumar et al.
This study illustrates the use of chemical fingerprints with machine learning for blood-brain barrier (BBB) permeability prediction. Employing the Blood Brain Barrier Database (B3DB) dataset for BBB permeability prediction, we extracted nin...
Computational insights into marine natural products as potential antidiabetic agents targeting the SIK2 protein kinase domain [0.03%]
计算研究海洋天然产物作为潜在的抗糖尿病药物作用于SIK2蛋白激酶区的见解
K Heyram,J Manikandan,D Prabhu et al.
K Heyram et al.
Diabetes mellitus (DM) affects over 77 million adults in India, with cases expected to reach 134 million by 2045. Current treatments, including sulfonylureas and thiazolidinediones, are inadequate, underscoring the need for novel therapeuti...
Unveiling key drivers of hepatocellular carcinoma: a synergistic approach with network pharmacology, machine learning-driven ligand discovery and dynamic simulations [0.03%]
揭示肝细胞癌的关键驱动因素：网络药理学、机器学习驱动的配体发现和动态模拟的协同方法
D K Sabir,J A Bin Jumah,I Ancy
D K Sabir
Hepatocellular carcinoma (HCC) ranks fourth in cancer-related mortality worldwide. This study aims to uncover the genes and pathways involved in HCC through network pharmacology (NP) and to discover potential drugs via machine learning (ML)...
Structure-based interaction study of Samaderine E and Bismurrayaquinone A phytochemicals as potential inhibitors of KRas oncoprotein [0.03%]
基于结构的山麻仁E和藏木莲醌A植物化学物质与KRas致癌蛋白潜在抑制剂相互作用研究
Z Hasan,M Y Areeshi,R K Mandal et al.
Z Hasan et al.
Ras is identified as a human oncogene which is frequently mutated in human cancers. Among its three isoforms (K, N, and H), KRas is the most frequently mutated. Mutant Ras exhibits reduced GTPase activity, leading to the prolonged activatio...
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms [0.03%]
基于mol2vec技术和机器学习算法的β-分泌酶抑制化合物的增强预测方法研究
N T Hang,N D Duy,T D H Anh et al.
N T Hang et al.
A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitor...