Discovery of novel anaplastic lymphoma kinase inhibitors with enhanced binding interactions for non-small cell lung cancer via in silico approaches and retrospective experimental data support [0.03%]
基于计算机的模拟方法和回顾性实验数据支持的新一代间变性淋巴瘤激酶抑制剂的发现及用于非小细胞肺癌治疗
Yu Zhang,Peng Jiao,Yeming Wang et al.
Yu Zhang et al.
Anaplastic lymphoma kinase (ALK) has emerged as a critical therapeutic target in non-small cell lung cancer (NSCLC) treatment due to its central role in oncogenic signaling pathways. Based on the detailed analysis of the mechanism of Brigat...
End-to-end multimodal attention fusion for drug-target interaction prediction with cold-scaffold validation on the Davis kinase benchmark [0.03%]
基于多模态注意融合的端到端药物-靶点相互作用预测模型及冷支架验证（以Davis激酶数据集为基准）
Oluwaseun E Agboola,Samuel S Agboola,Anuoluwapo B Shaleye et al.
Oluwaseun E Agboola et al.
Predicting drug-target interactions computationally is a practical strategy for prioritizing candidate compounds in early drug discovery, but the reliability of published models is often limited by small resampled datasets, warm-only evalua...
Integrated machine learning and computational approaches for identifying NLRP3 inhibitors from Jeevaneeya Rasayana in epilepsy [0.03%]
基于机理学习和计算方法的抗癫痫药物筛选及机制研究
Desu Gayathri Niharika,Punam Salaria,Abothula Anusha et al.
Desu Gayathri Niharika et al.
NOD-Like Receptor Protein-3 (NLRP3) inflammasome emerged as a crucial therapeutic target in epilepsy, playing a significant role in regulating inflammation associated with various neurological conditions. Despite its biological importance, ...
DFT study on interaction of anticancer drugs with Pd2L4 metallo-organic cage carrier [0.03%]
抗肿瘤药物与Pd2L4金属有机载体相互作用的密度泛函研究
Mahnoor Ehsan,Muhammad Aetizaz,Maria Maqbool et al.
Mahnoor Ehsan et al.
Cancer is a life-threatening disease that originates from uncontrolled abnormal cell growth, spreading through metastasis. Conventional chemotherapy employs drugs that lack selectivity, thus causing severe toxicity to healthy tissues. To ov...
Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite [0.03%]
羟基化对刚玉表面上苯和环己烷吸附的DFT研究
Carolina E Zubieta,Luis G Aquino-Linarez,Ana Rossi-Fernández et al.
Carolina E Zubieta et al.
The adsorption of benzene and cyclohexane on the Fe-terminated and a fully hydroxylated (0001) surface of hematite (α-Fe2O3) was investigated using a van der Waals-corrected DFT approach. Our calculations reveal that, on the Fe-terminated ...
Benchmark of DFT methods and QTAIM analysis of acetone clusters: Structure, stability and non-covalent interactions [0.03%]
醋酸异丙酯簇的DFT方法基准测试和QTAIM分析：结构，稳定性及非共价相互作用
Juda Baikété,Alhadji Malloum,Jeanet Conradie
Juda Baikété
Years of research, laboratory experimentation, and practice have demonstrated that acetone can be safely used in organic and atmospheric chemistry, in various industrial and commercial applications. Therefore, understanding the self-assembl...
Applying artificial intelligence and machine learning framework for de novo design of pyrazole-based VEGFR-2 inhibitors [0.03%]
基于人工智慧和機器學習框架的從頭設計吡唑基VEGFR-2抑製劑
Deepali M Wanode,Md Ataul Islam,Kumud P Bhendarkar et al.
Deepali M Wanode et al.
VEGFR-2 is an important target for oncological interventions due to its key role in angiogenesis, a biological process vital for tumour expansion and metastasis. The targeted blockade of VEGFR-2 has emerged as a promising treatment approach...
FocusLG: Focusing on local and global molecular representation for kinase inhibitor binding affinity prediction [0.03%]
基于局部和全局分子表示的激酶抑制剂结合亲和力预测研究
Bin Wan,Ruisheng Zhang,Jing Jiang
Bin Wan
Kinase inhibitor binding affinity prediction is a fundamental and important task in drug discovery. Existing approaches for kinase inhibitor affinity research suffer from limitations including insufficient feature representation, limited la...
DFT insights into optoelectronic response and SCAPS-1D investigation of photovoltaic properties of Rb2AuSbCl6 double perovskite solar cells with optimized hole transport layers [0.03%]
基于优化空穴传输层的Rb_2AuSbCl_6双钙钛矿太阳能电池的光电子响应和SCAPS-1D光伏性质研究的DFT洞察
Ahmad Ayyaz,Saba Ashraf,Muhammad Kaleem et al.
Ahmad Ayyaz et al.
Inorganic halide double perovskites (IHDPs) have prompted numerous investigations on account of their extended charge-carrier lifetimes, stability, and low toxicity; nevertheless, their usually large band gaps reduce photovoltaic performanc...
Integrated multi-stage screening assisted discovery and optimization of spirooxindole MDM2 inhibitors [0.03%]
整合多阶段筛选辅助SpirooxindoleMDM2抑制剂的发现及优化
Xuchen Xu,Kexin Cheng,Zigui Kan
Xuchen Xu
The rational design of novel MDM2 inhibitors with superior biochemical properties represents the most consequential outcome of contemporary computer-aided drug discovery. Here, we report the discovery of spirooxindole-based p53-MDM2 interac...