Integrated LC-Orbitrap-MS and network pharmacology decipher the pharmacological basis of Eucommiae folium in treating rheumatoid arthritis [0.03%]
集成LC-轨道rap-MS和网络药理学解码杜仲叶治疗类风湿关节炎的药理基础
Yasi Deng,Ling Liang,Haokai Lin et al.
Yasi Deng et al.
Prosta-omics: machine learning-driven TPSA prediction and molecular modeling of ASPM-inhibitors for prostate cancer treatment [0.03%]
基于机器学习的TPSA预测及ASPM抑制剂分子设计与建模用于前列腺癌治疗
Kashif Iqbal Sahibzada,Shumaila Shahid,Saba Shahid et al.
Kashif Iqbal Sahibzada et al.
Prostate cancer exhibits complex transcriptional heterogeneity that underlies disease progression and therapeutic resistance. We developed an integrative omics-to-therapy pipeline to identify actionable biomarkers and screen drug candidates...
Integrating ensemble machine-learning and fibril docking to discover potent, novel triazole-naphthalene tau-aggregation inhibitors [0.03%]
集成集成机器学习和原纤维对接发现三唑-萘tau蛋白聚集抑制剂新型强效化合物
Poulami Saha,Anuja Chouhan
Poulami Saha
Tau-protein aggregation is a central pathological feature of Alzheimer's disease, so blocking fibril growth is an attractive therapeutic goal. We curated a high-quality set of 289 literature IC50 measurements for human-tau aggregation and ...
Current advances in 7-hydroxycoumarin derivatives as potential therapeutic agents for Alzheimer's disease [0.03%]
7-羟基香豆素衍生物作为治疗阿尔茨海默病潜在药物的最新研究进展
Hiyashree Sharmah,Lokman Ali Ahmed,Durgaprasad Kemisetti et al.
Hiyashree Sharmah et al.
Alzheimer's disease (AD), a multifactorial neurodegenerative disorder, remains a major cause of cognitive decline in the aging population. Current pharmacological interventions provide only symptomatic relief, highlighting the urgent need f...
Exploring molecular frameworks for modulating NLRP3-driven neuroinflammation in Alzheimer's disease [0.03%]
探索调节阿尔茨海默病中NLRP3驱动的神经炎症的分子框架
Chandrasekaran Sahana Reddy,Amarjith Thiyyar Kandy,Giridharan Sivakumar et al.
Chandrasekaran Sahana Reddy et al.
AMDRP: adaptive drug feature fusion and multihead bidirectional cross-attention network for drug-cancer cell response prediction [0.03%]
基于自适应药物特征融合和多头双向交叉注意力网络的药物抗癌细胞反应预测模型
Shiqian Han,Kaifeng Huang,Jiahao Shi et al.
Shiqian Han et al.
Predicting cancer drug responses is crucial for precision medicine. This study proposes AMDRP, a novel model that predicts drug responses by integrating drug features-represented as molecular graphs and extended connectivity fingerprints (E...
Ligand-based graph neural network, molecular dynamics and biological evaluation for identification of potential FGFR1 kinase inhibitors [0.03%]
基于配体的图形神经网络、分子动力学和生物评价相结合以识别潜在FGFR1激酶抑制剂
Tao Wu,Tao Wei,Junwei Zhu et al.
Tao Wu et al.
Orexin 2 receptor crosstalk with GLP1-R reveals dual therapy for improvement of sleep deprivation-induced obesity: an integrated network pharmacology, molecular docking and molecular dynamics simulation approach [0.03%]
orexin 2受体与glp1-r的交叉作用可揭示改善睡眠剥夺引起的肥胖的联合疗法：一种整合网络药理学，分子对接和分子动力学模拟的方法
Vishal Chhabra,Shubham Singh Bartwal,Saqib Hameed et al.
Vishal Chhabra et al.
Synthesis and biological evaluation of novel Kojic acid-cinnamic acid hybrids as tyrosinase inhibitors [0.03%]
kojic酸-桂皮酸衍生物的合成及抑制酪氨酸酶活性研究
Yaxin Wen,Qingqing Yu,Fang Yang et al.
Yaxin Wen et al.
Tyrosinase is the key rate limiting enzyme that controls melanin production. A series of novel kojic acid-cinnamic acid hybrids (JP1~26) were synthesized as tyrosinase inhibitors. All compounds displayed potential anti-tyrosinase activity w...
Enhancing ADMET property predictions using cross-aligned multimodal attention mechanisms [0.03%]
基于交叉对齐多模注意力机制增强ADMET属性预测性能
Xinkang Li,Yilin Ye,Ran Xu et al.
Xinkang Li et al.
Accurate prediction of drug metabolism and pharmacokinetics (ADMET) properties is crucial in drug discovery. Here, we present a novel approach to enhance ADMET property predictions using Cross-Aligned Multimodal Attention (CMA) mechanisms, ...