OOIR: Observatory of International Research

Papers

(The TQCC of Current Computer-Aided Drug Design is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-05-01 to 2025-05-01.)

Article	Citations
Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β	46
Study on the Mechanism of Action of the Traditional Chinese Medical Prescription Gushukang in Treating Osteoporosis Based on Network Pharmacology and Experimental Verification	41
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification	37
Qi-Gui-Jian-Gu Decoction Accelerates Osteogenesis and Fracture Healing by Activating the Wnt/β-Catenin Signaling Pathway	19
Molecular Generation, QSAR, and Molecular Dynamic Simulation Studies for Virtual Screening of DNA Polymerase Theta Inhibitors	18
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy Based on Network Pharmacology, Molecular Docking, and Experimental Validation	17
Hedyotis diffusa Willd and Astragalus membranaceus May Exert Anti-colon Cancer Effects by Affecting AKTI Expression, as Determined by Network Pharmacology and Molecular Docking	17
Study on the Effect of Pogostemon Cablin Benth on Skin Aging Based on Network Pharmacology	17
Synthesis and in-silico Studies of 4-phenyl thiazol-2-amine Derivatives as Putative Anti-breast Cancer Agents	15
In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics	14
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus	13
Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening	12
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules	10
Methodological Verification-based Screening of the Representative Ingredients for Traditional Chinese Medicine: Taking Astragalus as an Example for Interfering with Cervical Cancer	9
Synthesis, Molecular Modeling and Biological Evaluation of Novel Trifluoromethyl Benzamides as Promising CETP Inhibitors	9
In vivo, in vitro and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules	9
Hybrid Class Balancing Approach for Chemical Compound Toxicity Prediction	9
Berberine Ameliorates High-fat-induced Insulin Resistance in HepG2 Cells by Modulating PPARs Signaling Pathway	8
Designing and Evaluation of a Novel IL-1RA Fusion Cytokine to Enhance the Pharmacokinetics and Receptor Affinity for Better Therapeutic Intervention in Inflammatory Disorders	7
Computational Evaluation of Punica granatum Leaf Phytochemicals against Multi-drug Resistant E. coli: Molecular Docking, ADMET, MD Simulation, and DFT Studies	7
Exploring Natural Compounds Targeting PD-L1 and STAT3: Toxicogenomic Analysis, Virtual Screening, Molecular Docking, ADMET Evaluation, and Biological Activity Prediction	7
Structural Insight into the Binding Pattern and Interaction Mechanism of Antagonist MCC950 and Agonist BMS986299 with NLRP3 by Molecular Dynamics Simulation	6
Automatedin silicoEGFR Peptide Inhibitor Elongation using Self-evolving Peptide Algorithm	6
Efficacy and Safety of PARP Inhibitor Therapy in Advanced Ovarian Cancer: A Systematic Review and Network Meta-analysis of Randomized Controlled Trials	6
Flavonoids and Organic Acids Affect Phase II Metabolism based on the Regulation of UGT1A1 Expression and Function	6

Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design	6
Molecular Mechanism and Structure-activity Relationship of the Inhibition Effect between Monoamine Oxidase and Selegiline Analogues	6
Molecular Docking and ADMET Analysis Strategy-Based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene	6
Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019-nCoVMpro), Molecular Docking and SAR Study	5
Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach	5
HOXC-AS1: A Key Biomarker for Prognosis and Immunotherapy in Lung Adenocarcinoma	5
The Diagnostic Features of Peripheral Blood Biomarkers in Identifying Osteoarthritis Individuals: Machine Learning Strategies and Clinical Evidence	5
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration	5
MDO: A Computational Protocol for Prediction of Flexible Enzyme-ligand Binding Mode	5
Computer Simulation for Effective Pharmaceutical Kinetics and Dynamics: A Review	5
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines	5
Identification of Essential Genes and Drug Discovery in Bladder Cancer and Inflammatory Bowel Disease via Text Mining and Bioinformatics Analysis	5
Exploring the Mechanism of Centipeda minima in Treating Nasopharyngeal Carcinoma Based on Network Pharmacology	5
Amalgamated Pharmacoinformatics Study to Investigate the Mechanism of Xiao Jianzhong Tang against Chronic Atrophic Gastritis	5
Antidepressant Properties of a Four-compound Cocktail Identified from Si-Ni-San by HIF-1 Pathway Modulation	4
Discovery of a Potential Allosteric Site in the SARS-CoV-2 Spike Protein and Targeting Allosteric Inhibitor to Stabilize the RBD Down State using a Computational Approach	4
Preface	4
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19	4
Synthesis and In Silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents	4
Multi-objective Genetic Algorithm for De Novo Drug Design (MoGADdrug)	4
An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors	4
Exploring the Molecular Mechanism of HongTeng Decoction against Inflammation based on Network Analysis and Experiments Validation	4
Acknowledgements to Reviewers	4
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors	4
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K	4
In silico Analysis of Natural Inhibitors against HPV E6 Protein	4
The Therapeutic Effect and Potential Pharmacological Mechanisms of Ding-Zhi-Xiao-Wan on Depression were Investigated by Meta-analysis, Network Pharmacology and Molecular Docking	4
Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous SNPS - A Computational Approach	4
Pharmacophore Generation, Quantitative Structure-Activity Relationship (QSAR), and Molecular Dynamic Simulation of Newly Substituted N-(6- Chloro-3-cyano-4-phenyl-4H-chromen-2-yl)-2-(4-chloro-phenoxy)	3
Designing a Novel di-epitope Diphtheria Vaccine: A Rational Structural Immunoinformatics Approach	3
Lead Generation for Human Mitotic Kinesin Eg5 Using Structure-based Virtual Screening and Validation by In-vitro and Cell-based Assays	3
The Determination of Molecular and Toxicological Mechanisms of Cucurbitacin E in Model Organism Drosophila melanogaster and Various Cancer Cell Lines: Molecular Modelling, Docking and Dynamic Simulati	3
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity	3
Mechanism of Shenfu Injection in Treating Ischemic Stroke Elucidated using Network Pharmacology and Experimental Validation	3
Banxia Xiexin Decoction Prevents HT22 Cells from High Glucose-induced Neurotoxicity via JNK/SIRT1/Foxo3a Signaling Pathway	3
Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA Calculations	3
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis	3
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) Methacrylamide	3
Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker	3
Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors	3
Optimizing the Extraction of Polyphenols from the Bark of Terminalia arjuna and an In-silico Investigation on its Activity in Colorectal Cancer	3
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03)	3
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius	3
Insights into the Molecular Mechanisms of Bushen Huoxue Decoction in Breast Cancer via Network Pharmacology and in vitro experiments	3
Identification of a ceRNA Network Regulating Malignant Transformation of Isocitrate Dehydrogenase Mutant Astrocytoma: An Integrated Bioinformatics Study	3
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach	3
A Comparative Analytical Review on Machine Learning Methods in Drugtarget Interactions Prediction	3
Prediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium- Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis based on Network Pharmacology and Molecular Docking	3
Graph-DTI: A New Model for Drug-target Interaction Prediction Based on Heterogenous Network Graph Embedding	3
In Silico Identification of Emblica officinalis Compounds Inhibiting Thermolabile Hemolysin from Vibrio alginolyticus in Shrimp	2

Acknowledgements to Reviewers	2
Mechanisms of Compound Sophora flavescens (Kushen) Decoction for the Treatment of Ulcerative Colitis based on Network Pharmacology and Molecular Docking Technology	2
A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate Cancer	2
AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP	2
Network Pharmacology-based and Molecular Docking Combined with GEO Gene Chips to Investigate the Potential Mechanism of Duhuo Jisheng Decoction against Rheumatoid Arthritis	2
Design, Synthesis, Antitumor Activity Evaluation, and Molecular Dynamics Simulation of Some 2-Aminopyrazine Derivatives	2
Exploring the Potential Mechanisms of Danshen for the Treatment of Ulcerative Colitis based on Serum Pharmacochemistry, Gene Expression Profiling, and Network Pharmacology: Regulation of Cell Apoptosi	2
Potential Mechanism by which Eriodictyol Protects against Doxorubicininduced Cardiotoxicity based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation	2
Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson’s Disease by Virtual Screening and In Silico Method	2
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method	2
Investigation on the Anticancer Activity of [6]-Gingerol of Zingiber officinale and its Structural Analogs against Skin Cancer	2
Tacrolimus and Azole Derivatives of Agricultural and Human Health Importance: Prediction of ADME Properties	2
Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases	2
Anti-tumorigenic Efficacy of Tangeretin in Liver Cancer – An In Silico Approach	2
Chemical Composition, In vitro and In silico Evaluation of Essential Oil from Ocimum tenuiflorum and Coriandrum sativum Linn for Lung Cancer	2
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase	2
Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors	2
Molecular Mechanism of Caulis Spatholobi in the Treatment of Chronic Myeloid Leukemia based on Network Pharmacology and Experimental Verification	2
Prescription Data Mining and Network Pharmacology Study of 1152 Patients with Rectal Prolapse using Traditional Chinese Medicine	2
Design, Synthesis, Biological and in silico Evaluation of Novel Indazole-pyridine Hybrids for the Treatment of Breast Cancer	2
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors	2
Structure Prediction of SPAK C-terminal Domain and Analysis of its Binding to RFXV/I Motifs by Homology Modelling, Docking and Molecular Dynamics Simulation Studies	2
Construction of a Combined Hypoxia-related Genes Model for Hepatocellular Carcinoma Prognosis	2
WSHNN: A Weakly Supervised Hybrid Neural Network for the Identification of DNA-Protein Binding Sites	2
Network Pharmacology and Molecular Docking Integrated with Molecular Dynamics Simulations Investigate the Pharmacological Mechanism of Yinchenhao Decoction in the Treatment of Non-alcoholic Fatty Live	2
Design of Multitarget Natural Products Analogs with Potential Anti-Alzheimer’s Activity	2
Natural Metabolite Ursolic Acid as an Inhibitor of Dormancy Regulator DosR of Mycobacterium tuberculosis: Evidence from Molecular Docking, Molecular Dynamics Simulation and Free Energy Analysis	2
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer	2
An Enhanced Computational Approach Using Multi-kernel Positive Unlabeled Learning for Predicting Drug-target Interactions	2
Advances in Computational Approaches for Drug Discovery and Design	2
The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study	2
Large-scale Prediction of Drug-Protein Interactions Based on Network Information	2
To Explore the Mechanism of Maiwei Dihuang Decoction in the Treatment of Non-small Cell Lung Cancer based on Network Pharmacology Combined with LC-MS	2
miR-584-5p is a New Potential Prognostic Biomarker in Head and Neck Squamous Cell Carcinoma	2
Network Pharmacology Combined with GEO Analysis of the Mechanism of Qing-Jin-Hua-Tan Decoction in the Treatment of Non-small Cell Lung Cancer	2
Identification of Novel Peptides as Potential Modulators of Aβ42 Amyloidogenesis: An in silico Approach	2
Exploring the Mechanism of Buyang Huanwu Decoction Alleviating Restenosis by Regulating VSMC Phenotype Switching and Proliferation by Network Pharmacology and Molecular Docking	2
Unearthing Insights into Metabolic Syndrome by Linking Drugs, Targets, and Gene Expressions Using Similarity Measures and Graph Theory	2
Network Pharmacology and Molecular Docking to Explore the Mechanism of Compound Qilian Tablets in Treating Diabetic Retinopathy	2
Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics	2
In silico Approach and Molecular Docking Studies of Potent Bioactive Compounds of Carica papaya as Anti-breast Cancer Agents	2