Drug Repurposing Using Machine Learning and Deep Learning: A Systematic Literature Review [0.03%]
基于机器学习和深度学习的药物再利用系统文献综述
Nafiseh Bakhtiari,Ali Asghar Safaei,M J Ebadi
Nafiseh Bakhtiari
Introduction: Drug repositioning identifies new therapeutic applications for existing drugs, particularly for diseases lacking effective treatments. This approach can significantly reduce the time and cost of drug discove...
Augmented Chemical Language Meets Descriptor Space: A Hybrid Deep-learning Pipeline for Predicting Blood-brain Barrier Penetration of Drug-like Molecules [0.03%]
增强化学语言与描述符空间的融合：一种用于预测类药物分子通过血脑屏障的混合深度学习管道
Amit Kumar Bhore,Ananjan Maiti,Najma Naskar
Amit Kumar Bhore
Introduction/objective: The brain has a semipermeable interface, the blood-brain barrier (BBB), which protects the brain but greatly limits the absorption of most small-molecule drugs, with only ~ 24% able to cross. ...
Integrating Network Pharmacology and Molecular Docking to Decipher the Anti-fibrotic Role of Fuzheng Xiezhuo Decoction via NLRP3/TNF-α/IL-6 Pathway in Renal Fibrosis [0.03%]
基于网络药理学和分子对接技术的扶正泻浊汤治疗肾纤维化NLRP3/TNF-α/IL-6通路的作用机制研究
Zhiying Teng,Zeyu Zhang,Zhiqing Wang et al.
Zhiying Teng et al.
Introduction: The aim is to study the effect of Fuzheng Xiezhuo Decoction (FZXZD) on renal fibrosis (a marker of chronic kidney disease). Methods: ...
Luteolin as a Multitarget Agent against Colorectal Cancer Explored Through Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations [0.03%]
基于网络药理学、分子对接及动力学模拟的黄酮类化合物芹菜素多靶抗结直肠癌研究
Fernando Martínez-Esquivias,Edar O Pech-Santiago,Juan Manuel Guzmán-Flores et al.
Fernando Martínez-Esquivias et al.
Background: Colorectal cancer (CRC) is a leading cause of cancer-related death worldwide. Despite advances in current therapeutic strategies, treatment outcomes remain limited and are associated with adverse effects. Cons...
A Hybrid FT-TRF Approach for Diabetes-related Compound Identification [0.03%]
一种用于糖尿病相关化合物识别的FT-TRF混合方法
Jianlong Yao,Bin Yang,Chuandong Song
Jianlong Yao
Introduction: Diabetes mellitus is a chronic metabolic disease characterized by longterm hyperglycaemia. Prolonged illness may lead to serious complications in vital organs, including the kidneys, nerves, and cardiovascul...
Identification of Selective Mtb-DHFR Inhibitors as Antitubercular Agents: A Fragment Merging Approach [0.03%]
作为抗结核病药物的识别选择性Mtb-DHFR抑制剂：一种片段合并方法
Yash Kumar Gaur,Milendra Kumar Turkar,Aniket Nandi et al.
Yash Kumar Gaur et al.
Introduction: Tuberculosis (TB) is the world's deadliest disease, with 8.2 million new cases reported in 2023. There are many druggable targets for tuberculosis, out of which Dihydrofolate reductase from M. tuberculosis (...
MTK5R6E: A Novel Natural Inhibitor of P-loop Residues of Thymidylate Monophosphate Kinase from Mycobacterium tuberculosis [0.03%]
来自结核分枝杆菌的胸苷单磷酸酶肌酸激酶p- loop残基的新天然抑制剂MTK5R6E
Muhammad Salam,Shaoyuan Zeng,Muhammad Junaid et al.
Muhammad Salam et al.
Introduction: Tuberculosis (TB) remains a leading cause of global morbidity and mortality. Novel therapeutic agents are urgently required, particularly from natural sources. Mycobacterium tuberculosis thymidylate monophos...
Integrating Multi-omics, Mendelian Randomization, and Experimental Validation to Unveil the Role of Traditional Chinese Medicine in Postmenopausal Osteoporosis [0.03%]
整合多组学、孟德尔随机化和实验验证揭示中医药在绝经后骨质疏松症中发挥作用的作用机制
Hefang Xiao,Yaobin Wang,Yi Chen et al.
Hefang Xiao et al.
Introduction: Postmenopausal Osteoporosis (PMOP) is an age-related disease prevalent among elderly women, characterized by decreased bone density and increased fracture risk. This study investigates the mechanisms of trad...
From IPI-549 to Novel Compounds: A Novel Strategy Integrating 3D-QSAR, Scaffold Growth, Molecular Docking, and Molecular Dynamics Simulation in PI3Kγ Inhibitor Design [0.03%]
从IPI-549到新型化合物：结合三维定量结构活性关系、骨架跃迁、分子对接及分子动力学模拟整合的新型PI3Kγ抑制剂设计策略
Jingyu Zhu,Xiaolian Yu,Lei Jia et al.
Jingyu Zhu et al.
Introduction: Phosphoinositide-3-kinase gamma (PI3Kγ) has emerged as a valuable therapeutic target for various diseases. However, there is a notable scarcity of inhibitors that have advanced to clinical studies, highligh...
Mechanisms Underlying the Therapeutic Effects of GeXiaZhuYu Decoction Treating Colorectal Cancer based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations [0.03%]
基于网络药理学、分子对接及分子动力学模拟的化瘀方治疗肠癌的机制研究
Jiawen Li,Ziyu Xiao,Li Wang et al.
Jiawen Li et al.
Introduction: GeXiaZhuYu Decoction (GXZYD) has long been used in the context of Colorectal Cancer (CRC), yet its active constituents and associated molecular features remain incompletely characterized at the systems level...