Current Computer-Aided Drug Design

Papers
(The median citation count of Current Computer-Aided Drug Design is 1. 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.)
ArticleCitations
Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β42
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification40
Qi-Gui-Jian-Gu Decoction Accelerates Osteogenesis and Fracture Healing by Activating the Wnt/β-Catenin Signaling Pathway20
Synthesis and in-silico Studies of 4-phenyl thiazol-2-amine Derivatives as Putative Anti-breast Cancer Agents19
Study on the Effect of Pogostemon Cablin Benth on Skin Aging Based on Network Pharmacology19
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus19
Methodological Verification-based Screening of the Representative Ingredients for Traditional Chinese Medicine: Taking Astragalus as an Example for Interfering with Cervical Cancer17
Uncovering the Mechanisms of Cinnamic Acid Treating Diabetic Nephropathy based on Network Pharmacology, Molecular Docking, and Experimental Validation14
In vivo, in vitro and Molecular Modelling Analysis of Isoquercetin, Roseoside, Coreximine, Anonaine, and Arianacin Molecules13
Computational Evaluation of Punica granatum Leaf Phytochemicals against Multi-drug Resistant E. coli: Molecular Docking, ADMET, MD Simulation, and DFT Studies10
Synthesis, Molecular Modeling and Biological Evaluation of Novel Trifluoromethyl Benzamides as Promising CETP Inhibitors10
In-silico Assessment of Polyherbal Oils as Anti-diabetic Therapeutics9
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug Molecules9
Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening9
Hybrid Class Balancing Approach for Chemical Compound Toxicity Prediction8
Designing and Evaluation of a Novel IL-1RA Fusion Cytokine to Enhance the Pharmacokinetics and Receptor Affinity for Better Therapeutic Intervention in Inflammatory Disorders8
Efficacy and Safety of PARP Inhibitor Therapy in Advanced Ovarian Cancer: A Systematic Review and Network Meta-analysis of Randomized Controlled Trials7
Molecular Mechanism and Structure-activity Relationship of the Inhibition Effect between Monoamine Oxidase and Selegiline Analogues7
Discovery of Polyphenolic Compounds from Mangifera indica as Potent Therapeutics for Strongyloides stercoralis Infection via Computer-aided Drug Design7
Berberine Ameliorates High-fat-induced Insulin Resistance in HepG2 Cells by Modulating PPARs Signaling Pathway7
Automatedin silicoEGFR Peptide Inhibitor Elongation using Self-evolving Peptide Algorithm6
Some Comments on the Three-Pronged Chemobiodescriptor Approach to QSAR- A Historical View of the Emerging Integration6
Exploring Natural Compounds Targeting PD-L1 and STAT3: Toxicogenomic Analysis, Virtual Screening, Molecular Docking, ADMET Evaluation, and Biological Activity Prediction6
Identification of Essential Genes and Drug Discovery in Bladder Cancer and Inflammatory Bowel Disease via Text Mining and Bioinformatics Analysis6
Computer-aided Design of Wide-spectrum Coronavirus Helicase NSP13 Cage Inhibitors: A Molecular Modelling Approach6
MDO: A Computational Protocol for Prediction of Flexible Enzyme-ligand Binding Mode6
HOXC-AS1: A Key Biomarker for Prognosis and Immunotherapy in Lung Adenocarcinoma6
An Integrative Informatics Approach to Explain the Mechanism of Action of N1-(Anthraquinon-2-yl) Amidrazones as BCR/ABL Inhibitors5
Computer Simulation for Effective Pharmaceutical Kinetics and Dynamics: A Review5
Amalgamated Pharmacoinformatics Study to Investigate the Mechanism of Xiao Jianzhong Tang against Chronic Atrophic Gastritis5
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 Approach5
Exploration of Pharmacological Mechanisms of Dapagliflozin against Type 2 Diabetes Mellitus through PI3K-Akt Signaling Pathway based on Network Pharmacology Analysis and Deep Learning Technology5
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors5
Exploring the Mechanism of Centipeda minima in Treating Nasopharyngeal Carcinoma Based on Network Pharmacology5
Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines5
The Diagnostic Features of Peripheral Blood Biomarkers in Identifying Osteoarthritis Individuals: Machine Learning Strategies and Clinical Evidence5
Molecular Docking and ADMET Analysis Strategy-based Stability Indicating RP-HPLC-PDA Method Development and Validation of Toremifene5
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 Simulati4
Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors4
Potential Aromatase Inhibitors from Centella asiatica with Non-synonymous SNPS - A Computational Approach4
Design and In-silico Screening of Peptide Nucleic Acid (PNA) Inspired Novel Pronucleotide Scaffolds Targeting COVID-194
In silico Analysis of Natural Inhibitors against HPV E6 Protein4
The Therapeutic Effect and Potential Pharmacological Mechanisms of Ding-Zhi-Xiao-Wan on Depression were Investigated by Meta-analysis, Network Pharmacology and Molecular Docking4
Molecular Docking, Physicochemical Properties, Pharmacokinetics and Toxicity of Flavonoids Present in Euterpe oleracea Martius4
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) Methacrylamide4
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 Docking4
An In silico Study on B-cell Epitope Mapping of Acinetobacter baumannii Outer Membrane Protein K4
In silico Study on Natural Chemical Compounds from Citric Essential Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants’ Spike Glycoprotein4
Synthesis and In Silico Studies of C-4 Substituted Coumarin Analogues as Anticancer Agents4
Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker4
Graph Convolutional Capsule Regression (GCCR): A Model for Accelerated Filtering of Novel Potential Candidates for SARS-CoV-2 based on Binding Affinity4
Identification of Antimycobacterial Agent Using In Silico Virtual Screening, ADME Prediction, Docking, and Molecular Dynamics Simulations Approach4
Acknowledgements to Reviewers4
Exploring the Molecular Mechanism of HongTeng Decoction against Inflammation based on Network Analysis and Experiments Validation4
Preface4
Optimizing the Extraction of Polyphenols from the Bark of Terminalia arjuna and an In-silico Investigation on its Activity in Colorectal Cancer4
Effects of Smokeless Tobacco Samples from Tabuk Saudi Arabia on Nitric Oxide Production: A Potential Risk for Cancer and Cardiovascular Diseases3
Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors3
Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA Calculations3
Unearthing Insights into Metabolic Syndrome by Linking Drugs, Targets, and Gene Expressions Using Similarity Measures and Graph Theory3
A Comparative Analytical Review on Machine Learning Methods in Drugtarget Interactions Prediction3
Identification of Novel Peptides as Potential Modulators of Aβ42 Amyloidogenesis: An in silico Approach3
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
Natural Metabolite Ursolic Acid as an Inhibitor of Dormancy Regulator DosR of Mycobacterium tuberculosis: Evidence from Molecular Docking, Molecular Dynamics Simulation and Free Energy Analysis3
In silico Approach and Molecular Docking Studies of Potent Bioactive Compounds of Carica papaya as Anti-breast Cancer Agents3
Chemical Composition, In vitro and In silico Evaluation of Essential Oil from Ocimum tenuiflorum and Coriandrum sativum Linn for Lung Cancer3
Molecular Mechanism of Caulis Spatholobi in the Treatment of Chronic Myeloid Leukemia based on Network Pharmacology and Experimental Verification3
Insights into the Molecular Mechanisms of Bushen Huoxue Decoction in Breast Cancer via Network Pharmacology and in vitro experiments3
Synthesis, Biological Evaluation, Molecular Docking Studies and ADMET Prediction of Oxindole-based Hybrids for the Treatment of Tuberculosis3
Design of Multitarget Natural Products Analogs with Potential Anti-Alzheimer’s Activity3
Structure Prediction of SPAK C-terminal Domain and Analysis of its Binding to RFXV/I Motifs by Homology Modelling, Docking and Molecular Dynamics Simulation Studies3
Large-scale Prediction of Drug-Protein Interactions Based on Network Information3
WSHNN: A Weakly Supervised Hybrid Neural Network for the Identification of DNA-protein Binding Sites3
Network Pharmacology and In Vivo Experimental Verification of the Mechanism of the Qing'e Pill for Treating Intervertebral Disc Degeneration3
To Explore the Mechanism of Maiwei Dihuang Decoction in the Treatment of Non-small Cell Lung Cancer based on Network Pharmacology Combined with LC-MS3
Acknowledgements to Reviewers3
Network Pharmacology and Molecular Docking Integrated with Molecular Dynamics Simulations Investigate the Pharmacological Mechanism of Yinchenhao Decoction in the Treatment of Non-alcoholic Fatty Live3
Network Pharmacology and Molecular Docking to Explore the Mechanism of Compound Qilian Tablets in Treating Diabetic Retinopathy3
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella Melitensis3
A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate Cancer3
Lead Generation for Human Mitotic Kinesin Eg5 Using Structure-based Virtual Screening and Validation by In-vitro and Cell-based Assays3
Design, Synthesis, Biological and in silico Evaluation of Novel Indazole-pyridine Hybrids for the Treatment of Breast Cancer3
Tacrolimus and Azole Derivatives of Agricultural and Human Health Importance: Prediction of ADME Properties3
AI-based Virtual Screening of Traditional Chinese Medicine and the Discovery of Novel Inhibitors of TCTP3
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 Simula3
Structure-based in silico and in vitro Analysis Reveals Asiatic Acid as Novel Potential Inhibitor of Mycobacterium tuberculosis Maltosyl Transferase3
A Fuzzy System Classification Approach for QSAR Modeling of α- Amylase and α-Glucosidase Inhibitors3
Construction and Investigation of circRNA-associated ceRNA Regulatory Network in Molecular Subtypes of Breast Cancer3
Network Pharmacology-based and Molecular Docking Combined with GEO Gene Chips to Investigate the Potential Mechanism of Duhuo Jisheng Decoction against Rheumatoid Arthritis3
Mechanism of the Effect of Scopolamine on Breast Cancer: Determination by Network Pharmacology and Bioinformatics3
Screening of Drug Efficacy of Rosmarinic Acid Derivatives as Aurora Kinase Inhibitors by Computer-Aided Drug Design Method3
Graph-DTI: A New Model for Drug-target Interaction Prediction Based on Heterogenous Network Graph Embedding3
Banxia Xiexin Decoction Prevents HT22 Cells from High Glucose-induced Neurotoxicity via JNK/SIRT1/Foxo3a Signaling Pathway3
Identification of a ceRNA Network Regulating Malignant Transformation of Isocitrate Dehydrogenase Mutant Astrocytoma: An Integrated Bioinformatics Study3
Advances in Computational Approaches for Drug Discovery and Design3
A Review on Pharmacokinetics Properties of Antiretroviral Drugs to Treat HIV-1 Infections2
Melianone inhibits Secreted Aspartic Proteases (SAP), a Virulence Factor During Hyphal Formation in Candida albicans2
Construction of a Combined Hypoxia-related Genes Model for Hepatocellular Carcinoma Prognosis2
Design, Synthesis, Antitumor Activity Evaluation, and Molecular Dynamics Simulation of Some 2-aminopyrazine Derivatives2
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 Apoptosi2
Pyrrolopyridine and Isoindole as Potential Anticonvulsant Agents: Design, Synthesis, and Pharmacological Evaluation2
Exploring the Potential Molecular Mechanism of the Shugan Jieyu Capsule in the Treatment of Depression through Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation2
Acknowledgements to Reviewers2
A Comprehensive Molecular Dynamic Simulation Study of Plant Bioactive Phytoconstituents as Inhibitors for SARS-CoV-2 Main Protease and Spike (S) Glycoprotein2
Identification of Potential Inhibitors Against the TGF-β/BMPs-Activin Receptor- like Kinase 1 Signal Pathway2
Mechanisms of Compound Sophora flavescens (Kushen) Decoction for the Treatment of Ulcerative Colitis based on Network Pharmacology and Molecular Docking Technology2
Molecular Modelling of Resveratrol Derivatives with SIRT1 for the Stimulation of Deacetylase Activity2
Targets and Mechanisms of Xuebijing in the Treatment of Acute Kidney Injury Associated with Sepsis: A Network Pharmacology-based Study2
Preface2
Network Pharmacology Combined with GEO Analysis of the Mechanism of Qing-Jin-Hua-Tan Decoction in the Treatment of Non-small Cell Lung Cancer2
Designing a Multi-epitope Vaccine against the SARS-CoV-2 Variant based on an Immunoinformatics Approach2
Targeted Therapy of Tumors and Cancer Stem Cells based on Oxidant-regulated Redox Pathway and its Mechanism2
EGFR Kinase Inhibiting Amino-enones for Breast Cancer; CADD Approach2
Astragaloside IV Overcomes Anlotinib Resistance in Non-small Cell Lung Cancer through miR-181a-3p/UPR-ERAD Axis2
Exploring the Mechanism of Buyang Huanwu Decoction Alleviating Restenosis by Regulating VSMC Phenotype Switching and Proliferation by Network Pharmacology and Molecular Docking2
Prediction Factors for Quality Risks in the Pharmaceutical Development of Tablets Bisoprolol Fumarate with Indapamide2
The Possibility of Polygonum cuspidatum against Osteoarthritis based on Network Pharmacology2
Assessment of Anticholinergic and Antidiabetic Properties of Some Natural and Synthetic Molecules: An In vitro and In silico Approach2
A New Optimized Hybridization Approach for in silico High Throughput Molecular Docking on FPGA Platform2
Synthesis, Molecular docking, Antioxidant, Anti-TB, and Potent MCF-7 Anticancer Studies of Novel Aryl-carbohydrazide Analogues2
Discovery of Two GSK3β Inhibitors from Sophora flavescens Ait. using Structure-based Virtual Screening and Bioactivity Evaluation2
Computational Investigations of Coumarin Derivatives as Cyclindependent Kinase 9 Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation2
Novel 1-H Phenyl Benzimidazole Derivatives for IBD Therapy - An in-vitro and in-silico Approach to Evaluate its Effects on the IL-23 Mediated Inflammatory Pathway2
Potential Mechanism by which Eriodictyol Protects against Doxorubicininduced Cardiotoxicity based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation2
Decoding the Knacks of Ellagitannin Lead Compounds to Treat Nonalcoholic Fatty Liver Disease using Computer-aided Drug Designing2
Prescription Data Mining and Network Pharmacology Study of 1152 Patients with Rectal Prolapse using Traditional Chinese Medicine2
Investigation on the Anticancer Activity of [6]-Gingerol of Zingiber officinale and its Structural Analogs against Skin Cancer2
The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study2
Identification of Small Inhibitors for Human Metadherin, an Oncoprotein, through in silico Approach2
Unveiling the Anti-convulsant Potential of Novel Series of 1,2,4-Triazine- 6H-Indolo[2,3-b]quinoline Derivatives: In Silico Molecular Docking, ADMET, DFT, and Molecular Dynamics Exploration2
Computational Evidence Based Perspective on the Plausible Repositioning of Fluoroquinolones for COVID-19 Treatment2
Identification and Investigation of Chalcone Derivatives as Calcium Channel Blockers: Pharmacophore Modeling, Docking Studies, In vitro Screening, and 3D-QSAR Analysis2
The Active Ingredients and Mechanisms of Xuefuzhuyu Pills in Treating Hyperprolactinemia Caused by Antipsychotics based on UHPLCQ-TOF-MS/MS, Network Pharmacology, and Molecular Docking Validation2
Integrating Bioinformatics and Network Pharmacology to Explore the Therapeutic Target and Molecular Mechanisms of Schisandrin on Hypertrophic Cardiomyopathy2
Exploration of Fingerprints and Data Mining-based Prediction of Some Bioactive Compounds from Allium sativum as Histone Deacetylase 9 (HDAC9) Inhibitors2
Hybrid Analogues of Hydrazone and Phthalimide: Design, Synthesis, In vivo, In vitro, and In silico Evaluation as Analgesic Agents2
Application of Molecular Docking for the Development of Improved HIV-1 Reverse Transcriptase Inhibitors1
Identification of Multi-kinase Allosteric Inhibitors of Oncogenic Targets EGFR1, PI3K, and BRAF Kinase1
Exploration of the Mechanism of Tripterygium Wilfordii in the Treatment of Myocardial Fibrosis Based on Network Pharmacology and Molecular Docking1
Computational Analysis of Bacopa monnieri (L.) Wettst. Compounds for Drug Development against Neurodegenerative Disorders1
Synthesis, in silico Studies and Pharmacological Evaluation of a New Series of Indanone Derivatives as Anti-Parkinsonian and Anti-Alzheimer’s Agents1
Screening of Antibiotics Against β-amyloid as Anti-amyloidogenic Agents: A Drug Repurposing Approach1
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 Disease1
Targeting the Ubiquitin-conjugating Enzyme for Oral Squamous Cell Carcinoma Therapy: Discovering Natural Inhibitors1
Design, Synthesis and In Vitro Biological Evaluation of Pyridine, Thiadazole, Benzimidazole and Acetyl Thiophene Analogues as Anti Tubercular Agents Targeting Enzyme Inh A1
Molecular Diversity Assessment using Chemotypes1
Synthesis and Anti-HCV Activities of 18β-Glycyrrhetinic Acid Derivatives and Their In-Silico ADMET Analysis1
Identification of Pim-1 Kinase Inhibitors by Pharmacophore Model, Molecular Docking-based Virtual Screening, and Biological Evaluation1
Network Pharmacology, Molecular Docking and Experimental Verification Revealing the Mechanism of Fule Cream against Childhood Atopic Dermatitis1
Methylaervine as Potential Lead Compound Against Cervical Carcinoma: Pharmacologic Mechanism Prediction based on Network Pharmacology1
Comprehensive In Silico Analysis of Uncaria Tomentosa Extract: Chemical Profiling, Antioxidant Assessment, and CLASP Protein Interaction for Drug Design in Neurodegenerative Diseases1
Mechanisms Underlying the Attenuating Effects of Bugantang on Liver Fibrosis based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation1
Computational Insight into the Mechanism of Action of DNA Gyrase Inhibitors; Revealing a New Mechanism1
Repurposing of Compounds from Streptomyces spp. as Potential Inhibitors of Aminoacyltransferase FemA: An Essential Drug Target against Antibiotic-resistant Staphylococcus aureus1
Mechanism of Polygala-Acorus in Treating Autism Spectrum Disorder Based on Network Pharmacology and Molecular Docking1
Revisiting the South Indian Traditional Plants against Several Targets of SARS-CoV-2 - An in silico Approach1
Cholinesterase Inhibition and Anticancer Properties of [4-(Benzyloxy) phenyl]{Methylidene}hydrazinylidene]-1,3-dihydro-2H-Indol-2-ones Using Swiss Target-guided Prediction1
Molecular Docking, ADMET Analysis and Molecular Dynamics (MD) Simulation to Identify Synthetic Isoquinolines as Potential Inhibitors of SARS-CoV-2 MPRO1
WITHDRAWN: Investigation of Iminosugars as Antiviral Agents against SARS-CoV-2 Main Protease: Inhibitor Design and Optimization, Molecular Docking, and Molecular Dynamics Studies to Explore Potential 1
Anti-inflammatory and Anti-arthritic Properties of Mucuna gigantea Plant Extracts: Establishing by Molecular Docking Study1
In-silico Investigation of Ginseng Phytoconstituents as Novel Therapeutics Against MAO-A1
A Reverse Structure-based Design of HPV E7 Inhibitor1
The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations1
Cluster Analysis of Coronavirus Sequences using Computational Sequence Descriptors: With Applications to SARS, MERS and SARS-CoV-2 (CoVID-19)1
Isolation and Characterization of Leishmanial Adenine Aminohydrolase as a Drug Target1
Repurposing of Auranofin Against Bacterial Infections: An In silico and In vitro Study1
Machine Learning Algorithms Identify Target Genes and the Molecular Mechanism of Matrine against Diffuse Large B-cell Lymphoma1
Evaluation of the Mechanism of Sinomenii Caulis in Treating Ulcerative Colitis based on Network Pharmacology and Molecular Docking1
Synthesis, Computational Analysis, Antimicrobial, Antioxidant, Trypan Blue Exclusion Assay, β-hematin Assay and Anti-inflammatory Studies of some Hydrazones (Part-I)1
PyComp: A Versatile Tool for Efficient Data Extraction, Conversion, and Management in High-throughput Virtual Drug Screening1
Key Targets and Molecular Mechanisms of Active Volatile Components of Rabdosia rubescens in Gastric Cancer Cells1
Exploring the Mechanism of the Baishao Luoshi Formula against Poststroke Spasticity by Network Pharmacology and Experimental Validation1
Advances in Drug Discovery and Design using Computer-aided Molecular Modeling1
Investigation of the Potential Mechanism of Danggui Shaoyao San for the Treatment of Non-alcoholic Fatty Liver Disease (NAFLD) with Network Pharmacology and Molecular Docking1
Predicting Antitumor Activity of Anthrapyrazole Derivatives using Advanced Machine Learning Techniques1
Research on the Regulatory Mechanism of Ginseng on the Tumor Microenvironment of Colorectal Cancer based on Network Pharmacology and Bioinformatics Validation1
Discovery of Novel Pyrimidine Based Small Molecule Inhibitors as VEGFR-2 Inhibitors: Design, Synthesis, and Anti-cancer Studies1
Quantitative Analysis for Chinese and US-listed Pharmaceutical Companies by the LightGBM Algorithm1
Design Synthesis and in vitro Evaluation of Tacrine-flavone Hybrids as Multifunctional Cholinesterase Inhibitors for Alzheimer’s Disease1
A Novel Deep Learning Model for Drug-drug Interactions1
Synthesis, Characterization, ‘ADMET-SAR’ Prediction, DPPH Assay, and Anti-Mycobacterium Study of 4-[(substituted benzyl) amino]benzo hydrazides and its Hydrazones as the Acyl-CoA Carboxylase, AccD5 In1
Hibiscus sabdariffa Linn. Extract Increases the mRNA Expression of the Arcuate Nucleus Leptin Receptor and is Predicted in silico as an Anti-obesity Agent1
DeepTransformer: Node Classification Research of a Deep Graph Network on an Osteoporosis Graph based on GraphTransformer1
Accelerating Rheumatoid Arthritis Drug Repurposing: A Computational Approach1
Design and Synthesis of New JAK1 Inhibitors based on Sulfonamide- Triazine Conjugates1
Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications against Methicillin-resistant Staphylococcus aureus1
Molecular Insights on Bioactive Compounds against Covid-19: A Network Pharmacological and Computational Study1
Relevance of Machine Learning to Predict the Inhibitory Activity of Small Thiazole Chemicals on Estrogen Receptor1
Identification of Potential Inhibitors of PDE5 based on Structure-based Virtual Screening Approaches1
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