Current computer-aided drug design

Keyphrases

Publications

2024

Yang Xiao, Qiang Guo, Yichen Li, Mengcong Ma, Yu Sun, Qing Gu, Yunfeng Xiao
Mechanism of the Effect of Scopolamine on Breast Cancer: Determination by Network Pharmacology and Bioinformatics. Current computer-aided drug design (2024)
Narjes Noori Goodarzi, Behzad Shahbazi, Elham Haj Agha Gholizadeh Khiavi, Mahshid Khazani Asforooshani, Sahar Abed, Farzad Badmasti
Repurposing of Compounds from Streptomyces spp. as Potential Inhibitors of Aminoacyltransferase FemA: An Essential Drug Target against Drug-resistant Staphylococcus aureus. Current computer-aided drug design (2024)
Igor José Dos Santos Nascimento, Mirelly Barbosa Santos, Washley Phyama De Jesus Marinho, Ricardo Olimpio de Moura
Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA Calculations. Current computer-aided drug design (2024)
Mohammad Reza Keyvanpour, Soheila Mehrmolaei, Faraneh Haddadi
An Enhanced Computational Approach Using Multi-kernel Positive Unlabeled Learning for Predicting Drug-target Interactions. Current computer-aided drug design (2024)
Vadim Andreevich Shiryaev, Elena Alexandrovna Ivleva, Maria Sergeevna Zaborskaya, Ilya Michailovich Tkachenko, Vitaly Alexandrovich Osyanin, Yuri Nikolaevich Klimochkin
Molecular Dynamics Simulation of SARS-CoV-2 E Ion Channel: The Study of Lone Protein and its Conformational Changes in Complex with Potential Cage Inhibitors. Current computer-aided drug design (2024)
Wenzheng Bao, Baitong Chen, Yue Zhang
WSHNN: A Weakly Supervised Hybrid Neural Network for the Identification of DNA-Protein Binding Sites. Current computer-aided drug design (2024)
Huanghao Shi, Zhichao Wang, Litao Zhou, Zhiwang Xu, Liangxu Xie, Ren Kong, Shan Chang
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules. Current computer-aided drug design (2024)
Prema V, Meena A, Ramalakshmi N
In-silico Design, ADMET Screening, Prime MM-GBSA Binding Free Energy Calculation and MD Simulation of Some Novel Phenothiazines as 5HT6R Antagonists Targeting Alzheimer's Disease. Current computer-aided drug design (2024)
Hema Priya Manivannan, Vishnu Priya Veeraraghavan, Thiyagarajan Devasena
Identification of Novel Marine Bioactive Compound as Potential Multiple Inhibitors in Triple-negative Breast Cancer - An in silico Approach. Current computer-aided drug design (2024)
Mohsen Sisakht, Mohammad Keyvanloo Shahrestanaki, Jafar Fallahi, Vahid Razban
PyComp: A Versatile Tool for Efficient Data Extraction, Conversion, and Management in High-throughput Virtual Drug Screening. Current computer-aided drug design (2024)
Lin Zhang, Xuerong Zhang, Caiyan Wang
Flavonoids and Organic Acids Affect Phase II Metabolism based on the Regulation of UGT1A1 Expression and Function. Current computer-aided drug design (2024)
M Gnana Ruba Priya, Jessica Manisha, Lal Prasanth M L, Seema S Rathore, Raja Solomon Viswas
Computer-Aided Drug Discovery Approaches in the Identification of Anticancer Drugs from Natural Products: A Review. Current computer-aided drug design (2024)
Hanping He, Feng Yuan, Ying Li, Guoliang Pi, Hongwei Shi, Yanping Li, Guang Han
Comprehensive Analysis and Experimental Validation of FOXD2 as a Novel Potential Prognostic Biomarker Associated with Immune Infiltration in Head and Neck Squamous Cell Carcinoma. Current computer-aided drug design (2024)
Mahsa Shadmani, Atefeh Ghasemnejad, Samira Bazmara, Kamran Pooshang Bagheri
Designing a Novel di-epitope Diphtheria Vaccine: A Rational Structural Immunoinformatics Approach. Current computer-aided drug design (2024)
Yonghong Tang, Daoqing Zhou, Fengping Gan, Zhicheng Yao, Yuqing Zeng
Exploring the Mechanisms of Sanguinarine in the Treatment of Osteoporosis by Integrating Network Pharmacology Analysis and Deep Learning Technology. Current computer-aided drug design (2024)
Shweta Gulia, Prakash Chandra, Asmita Das
Natural Compound Dioscin Targeting Multiple Cancer Pathways through its High Affinity Binding to B Cell Lymphoma-2. Current computer-aided drug design (2024)
Juxia Bai, Yangyang Ni, Yuqi Zhang, Junfeng Wan, Liqun Liang, Haoran Qiao, Yanyan Zhu, Qingjie Zhao, Hui-Yu Li
AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP. Current computer-aided drug design (2024)
Nakul Neog, Minakshi Puzari, Pankaj Chetia
Identification of Potential Inhibitors of Three NDM Variants of Klebsiella Species from Natural Compounds: A Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Study. Current computer-aided drug design (2024)
Priyanka Sinoliya, Pooran Singh Solanki, Ravi Ranjan Kumar Niraj, Vinay Sharma
Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications Against Methicillin-resistant Staphylococcus Aureus. Current computer-aided drug design (2024)
Hana Heidarinia, Keyghobad Ghadiri, Fatemeh Nemati Zargaran, Roya Chegene Lorestani, Mosayeb Rostamian
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K. Current computer-aided drug design (2024)
Jie Wu, Yufan Chen, Shuai Shi, Junru Liu, Fen Zhang, Xingxing Li, Xizhi Liu, Guoliang Hu, Yang Dong
Exploration of Pharmacological Mechanisms of Dapagliflozin against Type 2 Diabetes Mellitus through PI3K-Akt Signaling Pathway based on Network Pharmacology Analysis and Deep Learning Technology. Current computer-aided drug design (2024)
Deena Gladies Raymond Mohanraj, Manikandan Alagumuthu, Subha Chellam, Abishek Suresh Kumar, Tejaswini Nagaraj Poojari, Jeevitha Suresh Kumar, Palaniraja Subramaniam
EGFR Kinase Inhibiting Amino-enones for Breast Cancer; CADD Approach. Current computer-aided drug design (2024)
Weiqi Xue, Yuan Luo, Weifeng He, Mengyuan Yan, Huanyi Zhao, Lijin Qing
Network Pharmacology and Bioinformatics Analyses Identify the Core Genes and Pyroptosis-Related Mechanisms of Nardostachys Chinensis for Atrial Fibrillation. Current computer-aided drug design (2024)
Olha Ovchynnykova, Jordhan D Booth, Trey M Cocroft, Kostyantyn M Sukhyy, Karina Kapusta
In Silico Study on Natural Chemical Compounds from Citric Essential Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants' Spike Glycoprotein. Current computer-aided drug design (2024)
Lili Yang, Ning Wang, Yutong Wang, Wen Li, Ziyang Kong, Bin Zhang, Yao-Yao Bian
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus. Current computer-aided drug design (2024)
Zijian Qin, Lei Liu, Mohan Gao, Wei Feng, Changjiang Huang, Wei Liu
Molecular Generation, QSAR, and Molecular Dynamic Simulation Studies for Virtual Screening of DNA Polymerase Theta Inhibitors. Current computer-aided drug design (2024)
Ruifeng Zhang, Xin Xiong, Zhenli Min
Structural Insight into the Binding Pattern and Interaction Mechanism of Antagonist MCC950 and Agonist BMS986299 with NLRP3 by Molecular Dynamics Simulation. Current computer-aided drug design (2024)
Lulu Wu, Bo Xu, Yu Qi, Changjin Yuan
Study on the Mechanism of Competing Endogenous Network of 'Scutellaria barbata D.Don-Houttuynia cordata- Radix Scutellariae' in the Treatment of NSCLC based on Bioinformatics, Molecular Dynamics and Experimental Verification. Current computer-aided drug design (2024)
Sihong Huang, Yue Huang
Exploration of Potential Targets and Molecular Mechanisms of the Yiqi Jianpi Tongqiao Formula in Treating Allergic Rhinitis Mouse Model based on Network Pharmacology and Molecular Docking. Current computer-aided drug design (2024)
Xuecheng Yu, Kun Shi, Bin Wu, Zengxiang Gao, Jiyuan Tu, Yan Cao, Linlin Chen, Guosheng Cao
Mechanism of Shenfu Injection in Treating Ischemic Stroke Elucidated using Network Pharmacology and Experimental Validation. Current computer-aided drug design (2024)
Jianwei Ren, Zhiting Mo, Zhengsha Huang, Shangze Li
Hedyotis diffusa Willd and Astragalus membranaceus May Exert Anti-colon Cancer Effects by Affecting AKTI Expression, as Determined by Network Pharmacology and Molecular Docking. Current computer-aided drug design (2024)
De Kun Lu, Zheng Chang Guo, Jia Jia Zhang, Xin Yu, Zong Yao Zhang
Functional Investigation and Two-sample Mendelian Randomization Study of Inguinal Hernia Hub Genes Obtained by Bioinformatics Analysis. Current computer-aided drug design (2024)
Meng Zhang, Shao-Liang Tang, Tong-Ling Yang, Yan Cheng, Yue Gong
Prescription Data Mining and Network Pharmacology Study of 1152 Patients with Rectal Prolapse Using Traditional Chinese Medicine. Current computer-aided drug design (2024)
Reema Abu Khalaf, Ala'a Lafi, Rima Hajjo, Mahmoud A Al-Sha'er
Chemical Synthesis, Biological Evaluation, and Cheminformatics Analysis of a Group of Chlorinated Diaryl Sulfonamides: Promising Inhibitors of Cholesteryl Ester Transfer Protein. Current computer-aided drug design (2024)
Hangrui Cui, Ruifeng Zhang, Xin Xiong, Zhiwen Cui, Zhijian Min, Jinglong Liu, Xunping Li, Zhenli Min
Design, Synthesis, Antitumor Activity Evaluation, and Molecular Dynamics Simulation of Some 2-Aminopyrazine Derivatives. Current computer-aided drug design (2024)
Limiao Dai, Yang He, Siqiang Zheng, Jiyu Tang, Lanjun Fu, Li Zhao
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy Based on Network Pharmacology, Molecular Docking, and Experimental Validation. Current computer-aided drug design (2024)
Shamshir Khan, Makhmur Ahmad, Zabih Ullah, Sana Hashmi, Md Sajid Ali, Sharwan Hudda
Molecular Docking and ADMET Analysis Strategy-Based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene. Current computer-aided drug design (2024)
Weichao Ding, Changbao Huang, Juan Chen, Wei Zhang, Mengmeng Wang, Xiaohang Ji, Shinan Nie, Zhaorui Sun
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification. Current computer-aided drug design (2024)
Totan Das, Arijit Bhattacharya, Tarun Jha, Shovanlal Gayen
Exploration of Fingerprints and Data Mining-based Prediction of Some Bioactive Compounds from Allium sativum as Histone Deacetylase 9 (HDAC9) Inhibitors. Current computer-aided drug design (2024)
Lihuai Wang, Tonglin Sun, Xiao Yang, Zhi Wen, Yinhui Sun, Hua Liu
Astragaloside IV Overcomes Anlotinib Resistance in Non-small Cell Lung Cancer through miR-181a-3p/UPR-ERAD Axis. Current computer-aided drug design (2024)
Sachin A Dhawale, Santosh N Mokale, Pratap S Dabhade
Discovery of Novel Pyrimidine Based Small Molecule Inhibitors as VEGFR-2 Inhibitors: Design, Synthesis, and Anti-Cancer Studies. Current computer-aided drug design (2024)
Hongyue Tang, Chao Wang, Chenhao Xing, Guoxin Liang, Chang Guo, Xin Liu, YanJie Li, Mingming Zhang
Molecular Mechanism Analysis of the Effect of Hederagenin Combined with L-OHP on Chemosensitivity of AGS/L-OHP Based on Network Pharmacology. Current computer-aided drug design (2024)
Ramakrishna Prasad Are, Anju R Babu
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) Methacrylamide. Current computer-aided drug design (2024)
Mohammed Mouhcine, Youness Kadil, Ibtihal Segmani, Imane Rahmoune, Houda Filali
In silico Exploration of a Novel ICMT Inhibitor with More Solubility than Cysmethynil against Membrane Localization of KRAS Mutant in Colorectal Cancer. Current computer-aided drug design (2024)
Shunshun Wang, Juanjuan Han, Zijun Wang, Xianqiong Liu, Chunli Wang, Muhammad Farrukh Nisar, Lianhong Pan, Kang Xu
Targeted Therapy of Tumors and Cancer Stem Cells based on Oxidant-Regulated Redox Pathway and its Mechanism. Current computer-aided drug design (2024)
Shujun Wang, Shaowen Zhu, Xincheng Li, Zhao Yang
Study on the Mechanism of Action of the Traditional Chinese Medical Prescription Gushukang in Treating Osteoporosis Based on Network Pharmacology and Experimental Verification. Current computer-aided drug design (2024)
Fuat Karakuş, Burak Kuzu, Sedat Köstekci, Yasin Tülüce
Exploring Natural Compounds Targeting PD-L1 and STAT3: Toxicogenomic Analysis, Virtual Screening, Molecular Docking, ADMET Evaluation, and Biological Activity Prediction. Current computer-aided drug design (2024)
Sanjesh Kumar, Siva Prasad Panda
Comprehensive In Silico Analysis of Uncaria Tomentosa Extract: Chemical Profiling, Antioxidant Assessment, and CLASP Protein Interaction for Drug Design in Neurodegenerative Diseases. Current computer-aided drug design (2024)
Bin Yang, Linlin Wang, Wenzheng Bao
Identify Diabetes-related Targets based on ForgeNet_GPC. Current computer-aided drug design (2024)

volume 20, number 5, 2024

Ali K Abdul Raheem, Ban N Dhannoon
A Novel Deep Learning Model for Drug-drug Interactions. Current computer-aided drug design 20 (5) (2024)