OOIR: Observatory of International Research

Papers

(The TQCC of Current Computer-Aided Drug Design is 3. 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 2021-11-01 to 2025-11-01.)

Article	Citations
Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β	41
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification	23
Qi-Gui-Jian-Gu Decoction Accelerates Osteogenesis and Fracture Healing by Activating the Wnt/β-Catenin Signaling Pathway	20
Study on the Effect of Pogostemon Cablin Benth on Skin Aging Based on Network Pharmacology	20
Study on the Mechanism of Action of the Traditional Chinese Medical Prescription Gushukang in Treating Osteoporosis Based on Network Pharmacology and Experimental Verification	17
Molecular Generation, QSAR, and Molecular Dynamic Simulation Studies for Virtual Screening of DNA Polymerase Theta Inhibitors	17
Synthesis and in-silico Studies of 4-phenyl thiazol-2-amine Derivatives as Putative Anti-breast Cancer Agents	14
In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics	13
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus	11
Hybrid Class Balancing Approach for Chemical Compound ToxicityPrediction	10
Synthesis, Molecular Modeling and Biological Evaluation of Novel Trifluoromethyl Benzamides as Promising CETP Inhibitors	10
Methodological Verification-based Screening of the Representative Ingredients for Traditional Chinese Medicine: Taking Astragalus as an Example for Interfering with Cervical Cancer	9
In vivo, in vitro and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules	9
Designing and Evaluation of a Novel IL-1RA Fusion Cytokine to Enhancethe Pharmacokinetics and Receptor Affinity for Better TherapeuticIntervention in Inflammatory Disorders	8
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules	8
Computational Evaluation of Punica granatum Leaf Phytochemicals against Multi-drug Resistant E. coli: Molecular Docking, ADMET, MD Simulation, and DFT Studies	7
Hedyotis diffusa Willd and Astragalus membranaceus May Exert Anti-colon Cancer Effects by Affecting AKTI Expression, as Determined by Network Pharmacology and Molecular Docking	7
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy based on Network Pharmacology, Molecular Docking, and Experimental Validation	7
Discovery of Novel PTP1B Inhibitors by High-throughput VirtualScreening	7
Efficacy and Safety of PARP Inhibitor Therapy in Advanced Ovarian Cancer: A Systematic Review and Network Meta-analysis of Randomized Controlled Trials	7
Berberine Ameliorates High-fat-induced Insulin Resistance in HepG2Cells by Modulating PPARs Signaling Pathway	7
Molecular Mechanism and Structure-activity Relationship of the Inhibition Effect between Monoamine Oxidase and Selegiline Analogues	7
Automatedin silicoEGFR Peptide Inhibitor Elongation using Self-evolving Peptide Algorithm	6
Structural Insight into the Binding Pattern and Interaction Mechanism of Antagonist MCC950 and Agonist BMS986299 with NLRP3 by Molecular Dynamics Simulation	6
Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach	6

Discovery of Polyphenolic Compounds from Mangifera indica as PotentTherapeutics for Strongyloides stercoralis Infection via Computer-aidedDrug Design	6
Flavonoids and Organic Acids Affect Phase II Metabolism based on the Regulation of UGT1A1 Expression and Function	6
Exploring Natural Compounds Targeting PD-L1 and STAT3: Toxicogenomic Analysis, Virtual Screening, Molecular Docking, ADMET Evaluation, and Biological Activity Prediction	6
HOXC-AS1: A Key Biomarker for Prognosis and Immunotherapy in Lung Adenocarcinoma	5
MDO: A Computational Protocol for Prediction of Flexible Enzyme-ligand Binding Mode	5
Antidepressant Properties of a Four-compound Cocktail Identified from Si-Ni-San by HIF-1 Pathway Modulation	5
Identification of Essential Genes and Drug Discovery in Bladder Cancer and Inflammatory Bowel Disease via Text Mining and Bioinformatics Analysis	5
Molecular Docking and ADMET Analysis Strategy-based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene	5
The Diagnostic Features of Peripheral Blood Biomarkers in Identifying Osteoarthritis Individuals: Machine Learning Strategies and Clinical Evidence	5
Computer Simulation for Effective Pharmaceutical Kinetics and Dynamics: A Review	5
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration	5
Exploring the Mechanism of Centipeda minima in TreatingNasopharyngeal Carcinoma Based on Network Pharmacology	5
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors	5
Amalgamated Pharmacoinformatics Study to Investigate the Mechanism of Xiao Jianzhong Tang against Chronic Atrophic Gastritis	5
Exploring the Selective Potential Inhibitors for Homologous Protein BD1/BD2 with MD and AIDD Methods	5
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	4
In silico Analysis of Natural Inhibitors against HPV E6 Protein	4
An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors	4
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03)	4
Preface	4
Advances in Computational Approaches for Drug Discovery and Design	4
Banxia Xiexin Decoction Prevents HT22 Cells from High Glucose-induced Neurotoxicity via JNK/SIRT1/Foxo3a Signaling Pathway	4
Molecular Mechanism of Caulis Spatholobi in the Treatment of Chronic Myeloid Leukemia based on Network Pharmacology and Experimental Verification	4
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach	4
Mechanism of Shenfu Injection in Treating Ischemic Stroke Elucidated using Network Pharmacology and Experimental Validation	4
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	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
Acknowledgements to Reviewers	4
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K	4
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	4
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19	4
A Comparative Analytical Review on Machine Learning Methods in Drugtarget Interactions Prediction	4
Large-scale Prediction of Drug-Protein Interactions Based on Network Information	4
Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA Calculations	4
Lead Generation for Human Mitotic Kinesin Eg5 Using Structure-based Virtual Screening and Validation by In-vitro and Cell-based Assays	4
Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors	4
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	4
Insights into the Molecular Mechanisms of Bushen Huoxue Decoction in Breast Cancer via Network Pharmacology and in vitro experiments	4
Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous SNPS - A Computational Approach	4
Exploring the Molecular Mechanism of HongTeng Decoction against Inflammation based on Network Analysis and Experiments Validation	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
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines	4
Optimizing the Extraction of Polyphenols from the Bark of Terminalia arjuna and an In-silico Investigation on its Activity in Colorectal Cancer	4
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) Methacrylamide	4
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis	4
Chemical Composition, In vitro and In silico Evaluation of Essential Oil from Ocimum tenuiflorum and Coriandrum sativum Linn for Lung Cancer	4
Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker	4
Graph-DTI: A New Model for Drug-target Interaction Prediction Based on Heterogenous Network Graph Embedding	4
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity	4
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	3

Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases	3
miR-584-5p is a New Potential Prognostic Biomarker in Head and Neck Squamous Cell Carcinoma	3
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	3
Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors	3
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	3
Network Pharmacology-based and Molecular Docking Combined with GEO Gene Chips to Investigate the Potential Mechanism of Duhuo Jisheng Decoction against Rheumatoid Arthritis	3
Network Pharmacology and Molecular Docking to Explore the Mechanism of Compound Qilian Tablets in Treating Diabetic Retinopathy	3
WSHNN: A Weakly Supervised Hybrid Neural Network for the Identification of DNA-protein Binding Sites	3
Assessing Lung Injury Induced by Streptozotocin-induced Diabetes: A Deep Neural Network Analysis of Histopathological and Immunohistochemical Images	3
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase	3
Acknowledgements to Reviewers	3
Design, Synthesis, Biological and in silico Evaluation of Novel Indazole-pyridine Hybrids for the Treatment of Breast Cancer	3
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors	3
The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study	3
EGFR Kinase Inhibiting Amino-enones for Breast Cancer; CADD Approach	3
Exploring the Mechanism of Luteolin in Managing Comorbid Diabetes Mellitus and Pulmonary Hypertension based on Integrated Computational Strategies	3
In Silico Identification of Emblica officinalis Compounds Inhibiting Thermolabile Hemolysin from Vibrio alginolyticus in Shrimp	3
Astragaloside IV Overcomes Anlotinib Resistance in Non-small Cell Lung Cancer through miR-181a-3p/UPR-ERAD Axis	3
In silico Approach and Molecular Docking Studies of Potent Bioactive Compounds of Carica papaya as Anti-breast Cancer Agents	3
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method	3
Mechanism of the Effect of Scopolamine on Breast Cancer: Determination by Network Pharmacology and Bioinformatics	3
Design, Synthesis, Antitumor Activity Evaluation, and Molecular Dynamics Simulation of Some 2-aminopyrazine Derivatives	3
A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate Cancer	3
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer	3
Designing a Novel di-epitope Diphtheria Vaccine: A Rational Structural Immunoinformatics Approach	3
Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics	3
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	3
Exploring the Potential Mechanisms of Danshen for the Treatment ofUlcerative Colitis based on Serum Pharmacochemistry, Gene ExpressionProfiling, and Network Pharmacology: Regulation of Cell Apoptosis	3
Targeted Therapy of Tumors and Cancer Stem Cells based on Oxidant-regulated Redox Pathway and its Mechanism	3
Investigation on the Anticancer Activity of [6]-Gingerol of Zingiber officinale and its Structural Analogs against Skin Cancer	3
Design of Multitarget Natural Products Analogs with Potential Anti-Alzheimer’s Activity	3
Identification of Novel Peptides as Potential Modulators of Aβ42 Amyloidogenesis: An in silico Approach	3
Identification of a ceRNA Network Regulating Malignant Transformationof Isocitrate Dehydrogenase Mutant Astrocytoma: An IntegratedBioinformatics Study	3
Screening of the Prodiginine Molecules as BH3-mimetics against theDeveloped Bcl-2 Antiapoptotic Chemotherapeutic Resistance: A MolecularDocking and ADMET Study Supported by Molecular DynamicsSimulatio	3
Tacrolimus and Azole Derivatives of Agricultural and Human Health Importance: Prediction of ADME Properties	3
Unearthing Insights into Metabolic Syndrome by Linking Drugs, Targets, and Gene Expressions Using Similarity Measures and Graph Theory	3
Synthesis, Biological Evaluation, Molecular Docking Studies and ADMET Prediction of Oxindole-based Hybrids for the Treatment of Tuberculosis	3
Network Pharmacology and In Vivo Experimental Verification of the Mechanism of the Qing'e Pill for Treating Intervertebral Disc Degeneration	3