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...
Why do AI projects fail in drug development and pharma? Insights from multi-year Pistoia Alliance studies [0.03%]
人工智能项目在药物开发和制药领域失败的原因是什么？Pistoia联盟多年研究的见解
Vladimir A Makarov,Mario Sänger,Roman Saiz et al.
Vladimir A Makarov et al.
Artificial intelligence (AI) is playing an increasingly central role in drug discovery and the pharmaceutical industry more broadly. However, despite some high-profile success stories, many technically successful pilots do not translate int...
Ligand-based pharmacophore modeling for the discovery of NaV1.7 inhibitors [0.03%]
基于配体的药效团模型在钠离子通道NaV1.7抑制剂中的应用研究
Martina Piga,Peter Lukacs,Krisztina Pesti et al.
Martina Piga et al.
Voltage-gated sodium channel NaV1.7 is a key mediator of electrical excitability and signal transmission in peripheral nociceptors and has emerged as a highly attractive therapeutic target for the development of novel analgesic agents. Howe...
Dual enzymatic inhibition and toxicity profiling of polymethoxylated flavones isolated from Knema malayana [0.03%]
取自刺果番荔枝的多甲氧基黄酮类化合物的双重酶抑制和毒性研究
Abubakar Siddiq Salihu,Wan Mohd Nuzul Hakimi Wan Salleh,Ani Tevosyan et al.
Abubakar Siddiq Salihu et al.
The present study reports the isolation and characterization of secondary metabolites from the methanolic extract of Knema malayana leaves, including five polymethoxylated flavones 3',4',5,7-tetramethoxyflavone (1), 3',4',5',5,7-pentamethox...
Seyed Hassan Alavi,Fatameh Zare-Mirakabad,Sajjad Gharaghani
Seyed Hassan Alavi
Transformer-based models such as ChemBERTa have demonstrated strong performance across a wide range of molecular prediction tasks by learning contextual representations from SMILES strings. Despite this success, the internal organization of...
Structural characterization of representative odorant receptors in Rhynchophorus ferrugineus through high-throughput modelling and extended molecular dynamics simulations [0.03%]
通过高通量建模和扩展分子动力学模拟对Rhynchophorus ferrugineus代表性嗅觉受体进行结构表征
Rajeswari Kalepu,Maizom Hassan,Azzmer Azzar Abdul Hamid et al.
Rajeswari Kalepu et al.
Odorant receptors (ORs) are essential components of the olfactory system in Rhynchophorus ferrugineus (red palm weevil), an invasive pest that relies on chemical cues to locate and infest host palms. However, the absence of experimentally r...
Comparative analysis of supervised machine learning algorithms for transdermal drug delivery in brain disorders [0.03%]
针对脑部疾病经皮给药的监督机器学习算法比较分析
Hetalbahen Kiritkumar Dave,Tejas Harshadbhai Thakkar,Vaishali Tejas Thakkar et al.
Hetalbahen Kiritkumar Dave et al.
To improve patient compliance and provide stable and prolonged delivery of drugs to the brain, transdermal drug delivery systems (TDDS) are being explored as a viable method of treatment of various brain diseases without the invasion of any...
Correction: Quinoline-2-carboxamide-phenylacetamide hybrids as preliminary antimicrobial and cytotoxic hits: Synthesis, biological screening, molecular docking, and in silico ADMET profiling [0.03%]
Correction: 啉-2-羧酰胺苯乙酰胺衍生物作为初步抗菌和细胞毒性候选化合物：合成、筛选、分子对接及药物代谢动力学研究
Aamal A Al-Mutairi,Ibrahim A Bala,Abdelsattar M Omar et al.
Aamal A Al-Mutairi et al.
In silico identification of selective cyclodecapeptide inhibitors targeting Plasmodium falciparum Grp78 chaperone [0.03%]
计算选择性环十肽抑制剂靶向疟原虫Grp78分子伴侣的虚拟筛选
Wendy Mthembu,Adeshina Odugbemi,Florence Lisa Muzenda et al.
Wendy Mthembu et al.
The increase in drug resistance by Plasmodium falciparum (Pf) remains a major challenge in eradicating malaria. The parasite drug resistance towards first line antimalarial therapy is associated with the parasite response to drug induced en...
Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance [0.03%]
应对全球抗菌素耐药性挑战的靶点发现创新方法
Thayssa de Oliveira Teixeira,Ruana Carolina Cabral da Silva,Maria Cidinaria Silva Alves et al.
Thayssa de Oliveira Teixeira et al.
Antimicrobial resistance is a constant threat to global public health, requiring innovative strategies for therapeutic target identification. Hence, this narrative review discusses the application of structural modeling and artificial intel...