Siteomix: a PyMOL plugin for the detection, alignment, and similarity analysis of protein‒ligand binding sites [0.03%]
Siteomix：一种用于检测、比对和配体结合位点相似性分析的PyMOL插件
Kira M Velieva,Ekaterina V Skorb,Sergey Shityakov
Kira M Velieva
The analysis of structural similarity among protein active sites is fundamental to understanding functional relationships between proteins and plays a critical role in structure-based drug design. Detailed characterization of protein‒ligan...
Computational identification of potential VEGFR2 inhibitors using integrated pharmacophore modeling, QSAR analysis, molecular docking, dynamics simulation, and virtual screening followed by in vitro bioassays [0.03%]
基于药效团模型、QSAR分析、分子对接、动力学模拟和虚拟筛选的VEGFR2潜在抑制剂的计算识别及体外验证
Ouafa Meziani,Samira Ait Kaki,Fouad Ferkous et al.
Ouafa Meziani et al.
Angiogenesis plays a crucial role in tumor growth, progression, and metastasis, making the vascular endothelial growth factor receptor-2 (VEGFR2) a key therapeutic target in anticancer drug development. In this study, an integrated in silic...
A survey of transformer and LLM-based architectures, workflows, and systems in drug discovery [0.03%]
基于变压器和大规模语言模型的药物发现架构、工作流程和系统调查
Stefanos Tsimenidis,Eleni Vrochidou,George A Papakostas
Stefanos Tsimenidis
Drug discovery has greatly benefited from the recent progress in Artificial Intelligence (AI). Numerous tasks within pharmaceutical research and development are being formulated as classification, regression, generation, or sequence-to-sequ...
Oxygenated 9H-carbazole-3-carbaldehyde scaffolds as cerebral cavernous malformation-relevant protein-protein interaction disruptors of the HEG1-KRIT1 interface [0.03%]
具有氧气的9H-卡唑-3-甲醛支架作为脑海绵状血管瘤相关的蛋白质-蛋白质相互作用破坏剂以干扰HEG1-KRIT1界面
Emadeldin M Kamel,May Bin-Jumah,Raghad A Alotaibi et al.
Emadeldin M Kamel et al.
The HEG1-KRIT1 protein-protein interaction is a central component of endothelial CCM-complex organization, linking junctional KRIT1 recruitment to signaling pathways implicated in cerebral cavernous malformation pathobiology, and represents...
Targeting WEE1 kinase: an integrated machine learning-cheminformatics framework for ultra-large-scale virtual screening and novel inhibitor discovery [0.03%]
靶向WEE1激酶：一种整合机器学习和化学信息学的超大规模虚拟筛选及新型抑制剂发现框架
Rajesh Muthuraj,Manasa Pacharla,Nehal Arvind Kumar et al.
Rajesh Muthuraj et al.
WEE1 kinase, a critical regulator of the G2/M checkpoint, represents a validated therapeutic target in tumors harboring defects in DNA damage response (DDR) pathways. Although clinical inhibitors such as adavosertib have demonstrated therap...
Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC [0.03%]
手性原子中心标量三重积用于预测HPLC中对映体洗脱顺序
Alexandre V Costa,Abdulwahab Hussein,Joao Aires-de-Sousa
Alexandre V Costa
The assignment of the stereochemical configuration of enantiomers is crucial for structure elucidation in drug discovery and molecular design. Machine learning models trained on experimental data can predict chiral observable properties and...
Chiral atom-centered scalar triple products for predicting enantiomer elution order in HPLC [0.03%]
用于预测HPLC中对映异构体洗脱顺序的手性原子中心标量三重产物
Alexandre V Costa,Abdulwahab Hussein,Joao Aires-de-Sousa
Alexandre V Costa
The assignment of the stereochemical configuration of enantiomers is crucial for structure elucidation in drug discovery and molecular design. Machine learning models trained on experimental data can predict chiral observable properties and...
Active ingredients and molecular targets of Tripterygium wilfordii against colorectal cancer: network pharmacology, molecular docking, molecular dynamics simulations and in vitro evaluation [0.03%]
雷公藤抗结肠癌活性成分及分子机制研究：网络药理学、分子对接及分子动力学模拟和体外实验验证
Qian Gu,Shilei Zhao,Xin Zhang et al.
Qian Gu et al.
Background: Colorectal cancer (CRC) is one of the common malignant tumors of the gastrointestinal tract, encompassing both colon cancer and rectal cancer. This study explores the therapeutic potential of T. wilfordii in C...
Ganoderic acid D as a potential modulator of steroidogenic enzymes: Protective effects of Cucurbita maxima Duch. seed extract against nonylphenol-induced reproductive toxicity [0.03%]
作为一种潜在的类固醇生成酶调节剂：葫芦种子提取物对壬基酚诱导的生殖毒性的保护作用 Ganoderic acid D
Taslema Begum,Sagarika Dutta,Queen Saikia et al.
Taslema Begum et al.
Nonylphenol (NP), a widespread environmental endocrine disruptor, adversely affects male reproductive health through oxidative stress and impaired steroidogenesis. Although natural products have shown protective effects against reproductive...
QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agents [0.03%]
基于配体的药效团模型通过QSAR，分子动力学和生物评价发现新型髓过氧化物酶抑制剂作为潜在的抗肿瘤药物
Maysoon Raed Alnajdawi,Habibah A Wahab,Belal O Al-Najjar et al.
Maysoon Raed Alnajdawi et al.
Myeloperoxidase (MPO) has shown promise as a therapeutic target due to its critical role in inflammatory mechanisms and cancer progression. Despite extensive research on MPO inhibitors, the lack of integrated computational-experimental work...