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Current Computer-Aided Drug Design

IF1.6
Papers40
Citations1291
Journal Papers 41
Publication Date
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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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-05-01
delete0
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
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
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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-03-01
delete0
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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-03-01
delete0
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
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
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 tuberculosis
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-02-01
delete0
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 Decoys
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-02-01
delete0
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
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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
delete0
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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
delete0
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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
delete0
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 Networks
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
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
deleteCurrent Computer-Aided Drug Design
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
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
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)
deleteCurrent Computer-Aided Drug Design
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
deleteCurrent Computer-Aided Drug Design
IF1.6
delete2026-01-01
delete0
PREAI
deleteDai, Qiang; Wang, Yanni; Li, Hong; Xia, Xiaoyun; Wang, Jiaqi; Shen, Xiuwei; Wang, Chaojie
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