First report on retention time prediction of pesticides and veterinary drugs in cow milk using read-across and intelligent consensus prediction: an alternative for hazard assessment employing food-informatics [0.03%]
基于读取和智能共识预测的牛奶中农药及兽药残留时间的第一份报告：采用食品信息学进行风险评估的替代方法
A Kumar,P K Ojha
A Kumar
Milk is one of the primary sources of food. Pesticides and veterinary drugs are reaching directly or indirectly (pesticides containing grass or other cattle foods) into the milk of the cattle, which are serious health concerns to the animal...
Structural insights and molecular profiling of a large set of diverse compounds targeting PPARγ: from comprehensive cheminformatics approach to tool development [0.03%]
针对PPARγ靶标的多种化合物的大规模结构见解和分子谱分析：从全面的化学信息学方法到工具开发
S A Amin,G Chakraborty,R Tarafdar et al.
S A Amin et al.
This study integrates a robust cheminformatics approach (including chemical space exploration, Bayesian model-based fingerprint analysis, and cluster-driven molecular profiling) to reveal the key structural features influencing peroxisome p...
Discovery of novel 1,3,4-oxadiazole derivatives as anticancer agents targeting thymidine phosphorylase: pharmacophore modelling, virtual screening, molecular docking, ADMET and DFT analysis [0.03%]
作为靶向胸苷磷酸化酶的抗癌症药物的新化合物1,3,4-氧硫杂己环衍生物的发现：药效团建模，虚拟筛选，分子对接，ADMET及DFT分析
A Murmu,B W Matore,P Banjare et al.
A Murmu et al.
Thymidine phosphorylase (TP) is a key enzyme involved in angiogenesis, tumour growth and closely linked to cancer progression and metastasis. This study represents the first comprehensive 3D-QSAR pharmacophore-based approach to identifying ...
High performance, large chemical coverage or both: DanishQSAR and hierarchies of post-hoc ensemble models optimized for sensitivity, specificity or balanced accuracy [0.03%]
高性能、大化学覆盖范围或兼而有之：丹麦QSAR和一系列后集成模型的层次结构，该模型针对灵敏度、特异性和平衡准确率进行了优化
N G Nikolov,E B Wedebye
N G Nikolov
The trade-off between applicability domain size and prediction accuracy is a well-known phenomenon in QSAR. We have developed a modelling approach where multiple models with different applicability domain sizes and with different prediction...
Targeting drug-resistant Mycobacterium tuberculosis: an integrated computational approach to identify DprE2 inhibitors [0.03%]
计算识别DprE2抑制剂的整合方法以针对耐药结核分枝杆菌
S Saxena,A Banerjee,L Guruprasad
S Saxena
Mycobacterium tuberculosis remains one of the leading causes of death from a single infectious agent, posing a major global health challenge. The rise of drug-resistant strains has intensified the need for novel therapeutic agents. Pretoman...
A computational perception of BBOX1-IP3R3 interaction uncovers inhibitors for dysregulated calcium signalling in triple negative breast cancer [0.03%]
计算感知BBOX1-IP3R3互作可揭示三阴性乳腺癌失调的钙信号抑制剂
P Sangavi,G R Shri,S K Singh et al.
P Sangavi et al.
Triple Negative Breast Cancer (TNBC) is the most aggressive type of breast cancer unveiling negative expression on oestrogen receptors, progesterone receptors, and HER2. The anomalous activation of signalling pathways and specific types of ...
In silico design of benzothiazole and phthalimide-derived hybrids as protoporphyrinogen IX oxidase inhibitors [0.03%]
作为原卟啉原IX氧化酶抑制剂的苯并噻唑和酞酰亚胺衍生物的计算机设计
A C de Faria,A P L de Mesquita,E F F da Cunha et al.
A C de Faria et al.
Protoporphyrinogen IX oxidase (PPO) inhibition is a critical strategy for weed control in crop production. This study employed a computational approach integrating QSAR modelling, docking studies, and molecular dynamics to investigate the i...
Identification, experimental validation, and computational evaluation of potential ALK inhibitors through hierarchical virtual screening [0.03%]
基于分层虚拟筛选的潜在ALK抑制剂的识别、实验验证和计算评估
Y K Zhang,J B Tong,M X Luo et al.
Y K Zhang et al.
Anaplastic Lymphoma Kinase (ALK) plays a pivotal oncogenic role in the onset and progression of malignancies such as non-small cell lung cancer, lymphoma, and neuroblastoma. ALK gene mutations or rearrangements significantly enhance tumour ...
Computational design of PARP-1 inhibitors: QSAR, molecular docking, virtual screening, ADMET, and molecular dynamics simulations for targeted drug development [0.03%]
基于PARP-1抑制剂的计算设计：QSAR、分子对接、虚拟筛选、ADMET及分子动力学模拟指导靶向药物开发
N Najafi,M H Fatemi
N Najafi
Poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors have shown promise in treating various cancers with homologous recombination repair deficiencies, particularly in breast and ovarian cancers harbouring BRCA1/2 mutations. This study aimed t...
Read-across-driven binary classification for the developmental and reproductive toxicity of organic compounds tested according to the OECD test guidelines 421/422 [0.03%]
基于读穿越的二元分类法对根据OECD 421/422测试指南进行测试的有机化合物的发育和生殖毒性进行分类
M Chatterjee,S Pore,Z Szepesi et al.
M Chatterjee et al.
Developmental and reproductive toxicity (DART) refers to the adverse effects on sexual function, fertility, and the development of offspring resulting from exposure to toxic substances or chemicals, which may occur at various stages of the ...