Unravelling the molecular recognition mechanism between odorants and PBP1 in Loxostege sticticalis by homology modelling, molecular docking, and MD simulation [0.03%]
基于同源建模、分子对接及分子动力学模拟的烟须天蛾气味受体PBP1与气味分子识别机制研究
L Chen,H Zhang,B Zhao et al.
L Chen et al.
Pheromone-binding proteins (PBPs) help insects communicate effectively and regulate social behaviour by binding and transporting odorants. However, the precise atomic-level interactions of PBP1 in Loxostege sticticalis (LstiPBP1) with odora...
Multi-epitope vaccine construct against Staphylococcus aureus: insights from immunoinformatics and molecular dynamics simulations [0.03%]
针对金黄色葡萄球菌的多抗原疫苗构建：基于免疫信息学和分子动力学模拟的观点
K Nachammai,P Sangavi,K Abishek et al.
K Nachammai et al.
The persistent challenge posed by multi-drug resistant Staphylococcus aureus infections worldwide necessitates new solutions. We describe the creation of a multi-epitope vaccine aimed at offering cross-strain immunity. Antigens α-haemolysi...
Unravelling phosphorylation-induced impacts on inhibitor-CDK2 through multiple independent molecular dynamics simulations and deep learning [0.03%]
基于独立分子动力学模拟和深度学习解析磷酸化对抑制剂-CDK2影响机制研究
W Zhang,G Xu,X Li et al.
W Zhang et al.
Phosphorylation plays an important role in the activity of CDK2 and inhibitor binding, but the corresponding molecular mechanism is still insufficiently known. To address this gap, the current study innovatively integrates molecular dynamic...
Harnessing the potential of phytochemicals to design anti-filarial molecules targeting the MurE enzyme of Brugia malayi: a hierarchical virtual screening and molecular dynamics simulation study [0.03%]
基于分层虚拟筛选和分子动力学模拟的植物化学反丝虫候选药物的设计及对马来布鲁线虫靶点酶MurE的作用研究
D Prabhu,M Sureshan,S Rajamanikandan et al.
D Prabhu et al.
Brugia malayi, a causative agent of lymphatic filariasis, relies on its endosymbiont Wolbachia for survival. MurE ligase, a key enzyme in Wolbachia peptidoglycan biosynthesis, serves as a promising drug target for anti-filarial therapy. In ...
Structural characterization of length-varying peptide sequences for peptide quantitative structure-activity relationship [0.03%]
基于结构的肽类序列特征提取及其定量构效关系研究
Y Zhang,K Li,Y Gan et al.
Y Zhang et al.
Peptide quantitative structure-activity relationship (pQSAR) has been widely used in the computational peptidology community to model, predict and explain the activity and function of bioactive peptides. Various amino acid descriptors (AADs...
First report on machine learning based multiclass classification of Caco-2 permeability using different balancing strategies [0.03%]
基于机器学习的Caco-2通透性多分类平衡策略的首个报告
I Dasgupta,S Gayen
I Dasgupta
Evaluating the permeability of different molecular structures across the Caco-2 cell line is crucial for drug discovery and development. The present study primarily focuses on developing machine learning-based multiclass classification mode...
Unveiling the biophysical basis of DYRK kinase family isoform selectivity mechanism of Abemaciclib using computational approaches [0.03%]
采用计算方法揭示Abemaciclib选择性靶向DYRK激酶家族成员的生物物理基础
K D Ursal,P Kar
K D Ursal
Dual-specificity tyrosine phosphorylation-regulated kinases (DYRKs) play crucial roles in regulating cell growth and brain development. Dysregulation of these kinases is linked to disorders like Down syndrome and cancers. The selective inhi...
Machine learning-based q-RASAR modelling for the in silico identification of novel α7nAChR agonists for anti-Alzheimer's drug discovery [0.03%]
基于机器学习的q-RASAR建模用于新型α7nAChR激动剂的计算机虚拟筛选及抗阿尔茨海默药物发现
V Kumar,K Roy
V Kumar
In this study, we employed a quantitative Read-Across Structure-Activity Relationship (q-RASAR) approach to develop a statistically robust machine learning (ML)-based q-RASAR model aimed at predicting the agonistic activity of compounds tar...
Targeting MAO-B selectivity: computational screening, docking, and molecular dynamics insights [0.03%]
计算筛选、对接和分子动力学对靶向MAO-B选择性的研究见解
K-M Thai,D-T Pham,T-M Ngo et al.
K-M Thai et al.
Monoamine oxidase B (MAO-B) is a key target in Parkinson's disease treatment due to its role in dopamine metabolism. This study applied a multi-stage in silico workflow - combining 3D-pharmacophore modelling, 2D-QSAR, ADMET filtering, docki...
ToxAI_assistant: a web platform for a comprehensive study of the acute toxicity of xenobiotics following oral and intravenous administration in rats [0.03%]
ToxAI助手：一个用于系统研究外源物质口服和静脉给药急性毒性作用的网络平台
O V Tinkov,V Y Grigorev
O V Tinkov
The existing QSAR approaches for mammalian acute toxicity have been limited in scope, often relying on small or narrowly focused datasets and on classification endpoints. In contrast, our work leverages a sufficiently large curated dataset ...