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Current Computer-Aided Drug Design

IF1.6
论文数41
被引数1291
期刊论文 41
发表时间
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Integrating Network Pharmacology and Molecular Docking to Decipher the Anti-fibrotic Role of Fuzheng Xiezhuo Decoction via NLRP3/TNF-α/IL-6 Pathway in Renal Fibrosis通过网络药理学和分子对接解析扶正泻浊方通过NLRP3/TNF-α/IL-6通路在肾纤维化中的抗纤维化作用
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-05-01
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PREAI
deleteTeng, Zhiying; Zhang, Zeyu; Wang, Zhiqing; Deng, Xueyang; Rong, Libao
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Drug Repurposing Using Machine Learning and Deep Learning: A Systematic Literature Review基于机器学习和深度学习的药物重定位：系统文献综述
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-05-01
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PREAI
deleteBakhtiari, Nafiseh; Safaei, Ali Asghar; Ebadi, M. J.
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Integrative Machine Learning and Network Pharmacology Approach to Uncover Phytochemical Therapeutics for Melanoma and Breast Cancer整合机器学习与网络药理学方法以揭示治疗黑色素瘤和乳腺癌的植物化学疗法
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-04-01
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PREAI
deleteAnabala, Madhu; Jain, V. Vanitha; Sharma, Deepak; Shyam, Mukul; Prince, Sabina Evan; Muniyan, Rajiniraja
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Luteolin as a Multitarget Agent against Colorectal Cancer Explored Through Integrative Network Pharmacology, Molecular Docking, and Dynamics Simulations芹菜素作为抗结直肠癌的多靶点药物，通过整合网络药理学、分子对接和动力学模拟进行探索
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-03-01
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PREAI
deleteMartinez-Esquivias, Fernando; Pech-Santiago, Edar O.; Guzman-Flores, Juan Manuel; Anaya-Esparza, Luis Miguel; Iniguez-Munoz, Laura Elena; Rodriguez-Barajas, Noe
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The Mechanism of Buqi Jianzhong Decoction in Treating Hepatocellular Carcinoma via AI-assisted Network Pharmacology and Experimentation通过人工智能辅助网络药理学和实验研究探讨补气健中汤治疗肝细胞癌的机制
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-03-01
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PREAI
deleteQian, Long; Wang, Zi-Fu; He, Li; Liu, Yan; Liu, Qing-Tao; Liu, Kun; Qian, Sen-He; Wu, Chuan-Chao
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Mechanistic Study of Traditional Chinese Medicine Compound Containing Ginseng Radix et Rhizoma in the Treatment of Colorectal Cancer人参根及根茎含有的传统中药复方治疗结直肠癌的机制研究
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-03-01
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PREAI
deleteYue, Wei; Zhang, Liwen; Xu, Jiazhi; Cheng, Lingling; Xu, Jianlin; Wang, Tingting
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Integrating Network Pharmacology, Molecular Dynamics, Machine Learning, and Animal Experiments to Decipher the Anti-fibrotic Mechanism of BI 1015550 in Idiopathic Pulmonary Fibrosis整合网络药理学、分子动力学、机器学习和动物实验以阐明BI 1015550在特发性肺纤维化中的抗纤维化机制
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-03-01
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PREAI
deleteJiao, Liyuan; Zhang, Caiqing
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MTK5R6E: A Novel Natural Inhibitor of P-loop Residues of Thymidylate Monophosphate Kinase from Mycobacterium tuberculosisMTK5R6E：结核分枝杆菌胸苷一磷酸激酶P环残基的新型天然抑制剂
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-02-01
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PREAI
deleteSalam, Muhammad; Zeng, Shaoyuan; Junaid, Muhammad; Khan, Muhammad Tahir
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DecoyFinderNetAna: Application of Graph Convolution Neural Networks for Accurate Classification of True Small Molecule Binders from their DecoysDecoyFinderNetAna：利用图卷积神经网络精确区分真实小分子结合物与其诱饵
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-02-01
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PREAI
deleteJha, Akshat; Suyash, Shreyansh; Govindh, Manjusha; Maitra, Priyasha; Punia, Parveen; Mishra, Avinash
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Study Integrating GWAS and pQTL Data Identifies Potential Therapeutic Targets for Hypertension整合全基因组关联研究（GWAS）和药物定量性状位点（pQTL）数据的研究确定了高血压的潜在治疗靶点
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteWang, Yiduo; Qu, Huan
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Extracellular Trap Formation and Enhances Glucocorticoid Efficacy in COPD Through HDAC2 Regulation通过HDAC2调控促进细胞外诱捕网形成并增强糖皮质激素在COPD中的疗效
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteWu, Jianjun; Zhang, Wenjuan; Kong, Deyu; Zheng, Xudong; Zhao, Hantao; Cheng, Xiaomeng; Du, Weisha; Zhang, Yi
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Mechanisms Underlying the Therapeutic Effects of GeXiaZhuYu Decoction Treating Colorectal Cancer based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations基于网络药理学、分子对接和分子动力学模拟阐明治疗结直肠癌的葛芪止淤汤的疗效机制
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteLi, Jiawen; Xiao, Ziyu; Wang, Li; Peng, Zehao; Liu, Xinsen; Liu, Longfei; Yi, Liwei
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From IPI-549 to Novel Compounds: A Novel Strategy Integrating 3D-QSAR, Scaffold Growth, Molecular Docking, and Molecular Dynamics Simulation in PI3Kγ Inhibitor Design从IPI-549到新型化合物：一种整合3D-QSAR、骨架生长、分子对接和分子动力学模拟的PI3Kγ抑制剂设计新策略
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IF1.6
delete2026-01-01
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PREAI
deleteZhu, Jingyu; Yu, Xiaolian; Jia, Lei; Xu, Lei; Cai, Yanfei; Chen, Yun; Jin, Jian; Yu, Li
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Tri_PTM_DAAM_CNN: Tripterygium wilfordii Post-translational Modification with Density Adaptive Attention Mechanism and Convolutional Neural NetworksTri_PTM_DAAM_CNN：雷公藤甲素翻译后修饰与密度自适应注意力机制和卷积神经网络
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteTang, Yingyue; Chen, Baitong; Bao, Wenzheng
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Baihe Dihuang-Danshen Decoction in Myocardial Ischemia-reperfusion Injury: Network Pharmacology and Experimental Validation百合地黄-丹参汤在心肌缺血再灌注损伤中的作用：网络药理学及实验验证
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteHuang, Ling; Zhang, Lei; Xu, Qiang; Huang, Wenquan; Zhang, Shizhong; Liu, Cuihua; Qiu, Kuncheng
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Integrated Network Pharmacology, LC-MS/MS, and Experimental Validation of Fangji-astragalus in Hyperlipidemia整合网络药理学、LC-MS/MS和实验验证方剂-黄芪在血脂异常中的作用
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IF1.6
delete2026-01-01
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PREAI
deleteWu, Wangqin; Zhang, Mi; Fan, Chunlei
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Identification of Selective Mtb-DHFR Inhibitors as Antitubercular Agents: A Fragment Merging Approach选择性Mtb-DHFR抑制剂作为抗结核药物：一种片段融合方法
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteGaur, Yash Kumar; Turkar, Milendra Kumar; Nandi, Aniket; Thakur, Divyanshi; Chawla, Pooja A.; Akhter, Mymoona; Tanwar, Omprakash; Sharma, Kalicharan
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A Hybrid FT-TRF Approach for Diabetes-related Compound Identification一种用于糖尿病相关化合物鉴定的混合FT-TRF方法
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteYao, Jianlong; Yang, Bin; Song, Chuandong
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Comparative Structural and Functional Analysis of Plasmodium Type II Nicotinamide Adenine Dinucleotide: Quinone Oxidoreductase and its Human Homologue, Apoptosis-inducing Factor, Mitochondrion-associated 1 (AIF-M1)比较疟原虫II型烟酰胺腺嘌呤二核苷酸：醌氧化还原酶与其人类同源物，凋亡诱导因子，线粒体相关1（AIF-M1）的结构和功能分析
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IF1.6
delete2026-01-01
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PREAI
deleteBaye, Bertha Cinthia; Moses, Vuyani; Ugbaja, Samuel Chima; Lobb, Kevin Alan
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Computational Studies on the Structures, Properties, and Pharmacodynamic Characteristics of Nirmatrelvir, its Analogs, and Related Compounds in Synthetic Pathways关于奈玛特韦及其类似物和相关合成路径化合物的结构、性质及药效动力学特征的计算研究
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
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PREAI
deleteDai, Qiang; Wang, Yanni; Li, Hong; Xia, Xiaoyun; Wang, Jiaqi; Shen, Xiuwei; Wang, Chaojie
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