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 2021-08-01 to 2025-08-01.)

Article	Citations
Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β	42
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification	40
Qi-Gui-Jian-Gu Decoction Accelerates Osteogenesis and Fracture Healing by Activating the Wnt/β-Catenin Signaling Pathway	20
Synthesis and in-silico Studies of 4-phenyl thiazol-2-amine Derivatives as Putative Anti-breast Cancer Agents	19
Study on the Effect of Pogostemon Cablin Benth on Skin Aging Based on Network Pharmacology	19
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus	19
Methodological Verification-based Screening of the Representative Ingredients for Traditional Chinese Medicine: Taking Astragalus as an Example for Interfering with Cervical Cancer	17
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy based on Network Pharmacology, Molecular Docking, and Experimental Validation	14
In vivo, in vitro and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules	13
Computational Evaluation of Punica granatum Leaf Phytochemicals against Multi-drug Resistant E. coli: Molecular Docking, ADMET, MD Simulation, and DFT Studies	10
Synthesis, Molecular Modeling and Biological Evaluation of Novel Trifluoromethyl Benzamides as Promising CETP Inhibitors	10
In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics	9
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules	9
Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening	9
Hybrid Class Balancing Approach for Chemical Compound Toxicity Prediction	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	8
Efficacy and Safety of PARP Inhibitor Therapy in Advanced Ovarian Cancer: A Systematic Review and Network Meta-analysis of Randomized Controlled Trials	7
Molecular Mechanism and Structure-activity Relationship of the Inhibition Effect between Monoamine Oxidase and Selegiline Analogues	7
Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design	7
Berberine Ameliorates High-fat-induced Insulin Resistance in HepG2 Cells by Modulating PPARs Signaling Pathway	7
Automatedin silicoEGFR Peptide Inhibitor Elongation using Self-evolving Peptide Algorithm	6
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration	6
Exploring Natural Compounds Targeting PD-L1 and STAT3: Toxicogenomic Analysis, Virtual Screening, Molecular Docking, ADMET Evaluation, and Biological Activity Prediction	6
Identification of Essential Genes and Drug Discovery in Bladder Cancer and Inflammatory Bowel Disease via Text Mining and Bioinformatics Analysis	6
Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach	6

MDO: A Computational Protocol for Prediction of Flexible Enzyme-ligand Binding Mode	6
HOXC-AS1: A Key Biomarker for Prognosis and Immunotherapy in Lung Adenocarcinoma	6
An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors	5
Computer Simulation for Effective Pharmaceutical Kinetics and Dynamics: A Review	5
Amalgamated Pharmacoinformatics Study to Investigate the Mechanism of Xiao Jianzhong Tang against Chronic Atrophic Gastritis	5
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	5
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	5
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors	5
Exploring the Mechanism of Centipeda minima in Treating Nasopharyngeal Carcinoma Based on Network Pharmacology	5
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines	5
The Diagnostic Features of Peripheral Blood Biomarkers in Identifying Osteoarthritis Individuals: Machine Learning Strategies and Clinical Evidence	5
Molecular Docking and ADMET Analysis Strategy-based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene	5
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
Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors	4
Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous SNPS - A Computational Approach	4
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-19	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
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius	4
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) Methacrylamide	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
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
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K	4
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
Synthesis and In Silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents	4
Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker	4
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity	4
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach	4
Acknowledgements to Reviewers	4
Exploring the Molecular Mechanism of HongTeng Decoction against Inflammation based on Network Analysis and Experiments Validation	4
Preface	4
Optimizing the Extraction of Polyphenols from the Bark of Terminalia arjuna and an In-silico Investigation on its Activity in Colorectal Cancer	4
Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases	3
Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors	3
Unearthing Insights into Metabolic Syndrome by Linking Drugs, Targets, and Gene Expressions Using Similarity Measures and Graph Theory	3
Identification of Novel Peptides as Potential Modulators of Aβ42 Amyloidogenesis: An in silico Approach	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
In silico Approach and Molecular Docking Studies of Potent Bioactive Compounds of Carica papaya as Anti-breast Cancer Agents	3
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase	3
Chemical Composition, In vitro and In silico Evaluation of Essential Oil from Ocimum tenuiflorum and Coriandrum sativum Linn for Lung Cancer	3
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer	3
Molecular Mechanism of Caulis Spatholobi in the Treatment of Chronic Myeloid Leukemia based on Network Pharmacology and Experimental Verification	3
Insights into the Molecular Mechanisms of Bushen Huoxue Decoction in Breast Cancer via Network Pharmacology and in vitro experiments	3
Synthesis, Biological Evaluation, Molecular Docking Studies and ADMET Prediction of Oxindole-based Hybrids for the Treatment of Tuberculosis	3
Design of Multitarget Natural Products Analogs with Potential Anti-Alzheimer’s Activity	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
WSHNN: A Weakly Supervised Hybrid Neural Network for the Identification of DNA-protein Binding Sites	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
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
Network Pharmacology and Molecular Docking to Explore the Mechanism of Compound Qilian Tablets in Treating Diabetic Retinopathy	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
A Comparative Analytical Review on Machine Learning Methods in Drugtarget Interactions Prediction	3
A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate Cancer	3
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
Lead Generation for Human Mitotic Kinesin Eg5 Using Structure-based Virtual Screening and Validation by In-vitro and Cell-based Assays	3
Design, Synthesis, Biological and in silico Evaluation of Novel Indazole-pyridine Hybrids for the Treatment of Breast Cancer	3
Tacrolimus and Azole Derivatives of Agricultural and Human Health Importance: Prediction of ADME Properties	3
AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP	3
Screening of the Prodiginine Molecules as BH3-Mimetics against the Developed Bcl-2 Antiapoptotic Chemotherapeutic Resistance: A Molecular Docking and ADMET Study Supported by Molecular Dynamics Simula	3
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors	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
Mechanism of the Effect of Scopolamine on Breast Cancer: Determination by Network Pharmacology and Bioinformatics	3
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method	3
Large-scale Prediction of Drug-Protein Interactions Based on Network Information	3
Graph-DTI: A New Model for Drug-target Interaction Prediction Based on Heterogenous Network Graph Embedding	3
Network Pharmacology and In Vivo Experimental Verification of the Mechanism of the Qing'e Pill for Treating Intervertebral Disc Degeneration	3
Banxia Xiexin Decoction Prevents HT22 Cells from High Glucose-induced Neurotoxicity via JNK/SIRT1/Foxo3a Signaling Pathway	3
Acknowledgements to Reviewers	3
Identification of a ceRNA Network Regulating Malignant Transformation of Isocitrate Dehydrogenase Mutant Astrocytoma: An Integrated Bioinformatics Study	3
Advances in Computational Approaches for Drug Discovery and Design	3