logo
科言猫学术研究的AI总结
language
手机端手机端
  • Phone Feature微信小程序
简体中文简体中文
notice消息通知
博客博客
arrow
返回期刊详情
J

Journal of Computer-Aided Molecular Design

IF3.1
论文数2495
被引数5791
期刊论文 2495
发表时间
delete
Potent antimicrobial pyridyl–imine derivatives: experimental and computational insights into their biological activity强效抗菌吡啶基-亚胺衍生物：对其生物活性的实验与计算研究
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-25
delete0
PREAI
deleteJovana S. Dragojević; Žiko Milanović; Kristina Milisavljević; Nevena Petrović; Marijana Kosanić; Dejan Arsenijević; Mario Gabričević; Marina D. Kostić; Vera M. Divac
delete分享
delete收藏
Spectroscopic and computational studies on biophysical aspects of ivermectin binding with human hemoglobin: thermodynamics and structural insights光谱学和计算研究ivermectin与人体血红蛋白结合的生物物理方面：热力学和结构见解
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-25
delete0
PREAI
deleteM. Prabhavathi; K. Lavanya; B. Samuel Raju; Rajdeep Chowdhury; Bijaya Ketan Sahoo
delete分享
delete收藏
A novel approach for recommendation-based prioritization of growth vectors in hit-to-lead optimization基于推荐的生长向量优先级排序在先导化合物优化中的新方法
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-24
delete0
PREAI
deleteMikhail S. Rybkin; Dmitry A. Shulga; Nikita N. Ivanov; Vladimir A. Palyulin
delete分享
delete收藏
Integrative computational analysis of glycan and ROS-linker effects on Pertuzumab-HER2 stability for multimodal ADC architectures整合计算分析糖基和ROS连接器效应对多模式ADC结构中帕妥珠单抗-HER2稳定性的影响
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-20
delete0
PREAI
deleteHeather A. Noriega; Xiang Simon Wang
delete分享
delete收藏
PARADOX: pharmacological analysis of relation anomalies and drug contradictions extraction矛盾：药物学分析关系异常和药物矛盾提取
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-20
delete0
PREAI
deleteAli Fata; Hossein Rahmani
delete分享
delete收藏
Computer-aided development of novel thiazolidinone–thiazole derivatives: multidimensional structure–activity relationships revealed by quantum chemical analysis, molecular docking and biological investigation计算机辅助新型噻唑烷酮-噻唑衍生物的开发：量子化学分析、分子对接和生物研究揭示的多维构效关系
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-16
delete0
PREAI
deleteTayyiaba Iqbal; Shoaib Khan; Asrar Khan; Hassnain Sajjad; Masi A. Almalki; Souhir Abid; Majdi Abid; Syed Kashif Ali; Zaripov Bakridin; Eshmuratov Baltabay; Sobhi M. Gomha; Magdi E. A. Zaki
delete分享
delete收藏
MGCLSyn: multimodal graph contrastive learning for drug synergy predictionMGCLSyn：用于药物协同作用预测的多模态图对比学习
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-16
delete0
PREAI
deleteYing Yang; Jiancheng Ni; Cundong Lin; YanWei Wang; Chong Zhang
delete分享
delete收藏
Exploring the pharmacological basis of adverse effects in oxazolidinone and antidepressant cotherapy: an in silico study探索噁唑烷酮类抗生素与抗抑郁药联合治疗不良反应的药理学基础：一项计算机模拟研究
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-16
delete0
PREAI
deleteGael García-Valdez; Luis Fernando Méndez-López; Set Mondragon-Gutiérrez; Daniela Treviño-Almaguer; María del Rayo Camacho-Corona; Bryan Alejandro Espinosa-Rodríguez
delete分享
delete收藏
Structure-guided discovery of a dual JAK2/RAGE modulator reveals a computationally driven strategy for targeting convergent oncogenic signaling in renal cell carcinoma结构导向的双JAK2/RAGE调节剂的发现揭示了靶向肾细胞癌中趋同性癌基因信号的计算驱动策略
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-15
delete0
PREAI
deleteMesfer Mohammad-Al-Shahrani; Mohammad Abohassan; Prasanna Rajagopalan
delete分享
delete收藏
Toward FOXM1 inhibitors based on supervised machine learning classification models and similarity-based screening基于监督机器学习分类模型和相似性筛选的FOXM1抑制剂研究
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-09
delete0
PREAI
deleteAshutosh Kharwar; Alberto Marbán-González; José L. Medina-Franco; Carlos A. Velázquez-Martínez
delete分享
delete收藏
Computer-aided molecular engineering of novel imidazolone–chalcone conjugates as antidiabetic agent: synthesis, molecular docking, DFT study, enzyme kinetics and ADME profiling计算机辅助分子工程构建新型咪唑酮-查尔酮共轭物作为抗糖尿病药物：合成、分子对接、DFT研究、酶动力学和ADME表征
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-08
delete0
PREAI
deleteTayyiaba Iqbal; Sampath Chinnam; Iftikhar Hussain; Masi A. Almalki; Sobhi M. Gomha; Magdi E. A. Zaki; Khasan Kayumov; Aftab Ahmad Khan; Rania H. Taha; Faoz H. Al-Atawi; Ahmad Irfan; Shoaib Khan
delete分享
delete收藏
DeepFusion-ACSM: an interpretable hybrid ML-DL ensemble model for anticancer small-molecule activity predictionDeepFusion-ACSM：一种可解释的混合ML-DL集成模型用于抗癌小分子活性预测
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-08
delete0
PREAI
deleteDeepak Devakumar Sagayaraj; Priya Dharshini Balaji; Arvin Anand; Suriya Murugavel; Subathra Selvam; Thirumurthy Madhavan
delete分享
delete收藏
Are QM/MM models systematically improvable? A case study on carbonic anhydrase binding affinities量子力学/分子力学(QM/MM)模型是否可以系统性改进？——碳酸酐酶结合亲和力案例研究
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-07
delete0
deleteOAAI
deleteHaedam Mun; Junming Ho
delete分享
delete收藏
Identification of new ER-targeted anticancer hits active against MCF-7 breast cancer cells in the marine fungal secondary metabolite library using computative and experimental approaches通过计算和实验方法从海洋真菌次级代谢物库中鉴定出新的ER靶向抗乳腺癌先导化合物，其活性针对MCF-7乳腺癌细胞
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-07
delete0
PREAI
deleteEkaterina A. Yurchenko; Liliana E. Nesterenko; Leonid A. Kaluzhskiy; Evgeniy O. Yablokov; Ekaterina A. Chingizova; Ekaterina A. Lesovaya; Alexis S. Ivanov; Dmitry L. Aminin; Anton N. Yurchenko
delete分享
delete收藏
Automated pharmacophore hypothesis generator for SILCS-Pharm: ph4genSILCS-Pharm的自动化药效团假设生成器：ph4gen
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-07
delete0
PREAI
deleteErik B. Nordquist; Alexander D. MacKerell
delete分享
delete收藏
A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery基于结构的虚拟筛选、结合自由能方法及人工智能驱动的分子设计在药物发现不断演变的计算领域的批判性评价
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-05
delete0
PREAI
deleteOluwaseun E. Agboola; Samuel S. Agboola; Odunayo Selimot Adedeji; Temitope C. Aribigbola; Olutosin S. Ilesanmi; Babasola Aiyeku
delete分享
delete收藏
Advanced insights into the adsorption mechanism of coumarin compounds on mouse olfactory receptors: a statistical physics, thermodynamic, and molecular docking analysis关于香豆素化合物在小鼠嗅觉受体上的吸附机制的深入见解：基于统计物理学、热力学和分子对接的分析
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-03
delete0
PREAI
deleteHouda Smati; Mohamed Bouzid; Yosra Ben Torkia; Fatma Aouaini; Berihem Basha; Abdelmottaleb Ben Lamine
delete分享
delete收藏
Conformer-covariance diagnostics for aqueous solubility构象-协方差诊断法用于水溶性研究
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-03
delete0
PREAI
deleteSarmad Waleed; Shams ul Islam; Muhammad Saleem; Mudassar Ahmed
delete分享
delete收藏
DFT and TD-DFT insights into the conformational, electronic, and spectral properties of purine-based glycol nucleic acid (GNA) monophosphates and their Zn(II) coordination effects密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）对嘌呤基甘油核酸（GNA）单磷酸酯及其锌（II）配位效应的构象、电子和光谱性质的见解
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteMwikwm Basumatary; Gunajyoti Das
delete分享
delete收藏
Machine learning for discovering anticancer compounds from plants and elucidating their mechanisms利用机器学习从植物中发现抗癌化合物并阐明其机制
deleteJournal of Computer-Aided Molecular Design
IF3.1
delete2026-10-01
delete0
PREAI
deleteChenyu Zhang; Shanxue Jiang; Yushuang Li; Lizhen Ma
delete分享
delete收藏