Drug Discovery Today

Article	Citations
Artificial intelligence in drug discovery and development	508
Role of oxidative stress in depression	281
Recent discovery and development of inhibitors targeting coronaviruses	256
Fsp3: A new parameter for drug-likeness	157
Intranasal vaccines for SARS-CoV-2: From challenges to potential in COVID-19 management	153
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet	137
High-Throughput Screening: today’s biochemical and cell-based approaches	120
Potential SARS-CoV-2 main protease inhibitors	119
Epitope-based vaccine design: a comprehensive overview of bioinformatics approaches	115
3D printing for drug delivery and biomedical applications	114
Zeolites in drug delivery: Progress, challenges and opportunities	113
Optimising proteolysis-targeting chimeras (PROTACs) for oral drug delivery: a drug metabolism and pharmacokinetics perspective	108
De novo molecular design and generative models	107
Machine learning models for drug–target interactions: current knowledge and future directions	106
Machine-learning methods for ligand–protein molecular docking	104
Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling	104
The combination of disulfiram and copper for cancer treatment	97
Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades	94
Theranostic application of nanoemulsions in chemotherapy	89
Challenges and hopes for Alzheimer’s disease	88
Ionic liquids: green and tailor-made solvents in drug delivery	87
Advances in understanding the role of P-gp in doxorubicin resistance: Molecular pathways, therapeutic strategies, and prospects	87
Fundamental aspects of DMPK optimization of targeted protein degraders	86
Application of mesoporous silica nanoparticles as drug delivery carriers for chemotherapeutic agents	84
Discovering small-molecule therapeutics against SARS-CoV-2	82

Prussian blue nanoparticles: synthesis, surface modification, and biomedical applications	81
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data	79
Advanced machine-learning techniques in drug discovery	78
Déjà vu: Stimulating open drug discovery for SARS-CoV-2	75
Graph neural networks for automated de novo drug design	75
Advanced glycation end products in diabetes, cancer and phytochemical therapy	72
Role of reactive oxygen species in the progression of Alzheimer’s disease	72
Recent advances in targeted nanomedicine as promising antitumor therapeutics	70
Exploring chemical space using natural language processing methodologies for drug discovery	69
Recent advances in metabolomics analysis for early drug development	64
Drug combination therapy for emerging viral diseases	64
Covalent fragment libraries in drug discovery	64
Gold nanoparticles: synthesis, physiochemical properties and therapeutic applications in cancer	64
Synthesis and modification of bio-derived antibacterial Ag and ZnO nanoparticles by plants, fungi, and bacteria	63
Advances in antibody phage display technology	63
Recent advances in nano delivery systems for blood-brain barrier (BBB) penetration and targeting of brain tumors	63
Nanovehicles for co-delivery of anticancer agents	61
New perspectives in oral peptide delivery	60
Chloroquine against malaria, cancers and viral diseases	59
COVID-19 and pneumonia: a role for the uPA/uPAR system	59
The multifunctional APE1 DNA repair–redox signaling protein as a drug target in human disease	58
Recent developments in pharmaceutical salts: FDA approvals from 2015 to 2019	57
Small molecules and their impact in drug discovery: A perspective on the occasion of the 125th anniversary of the Bayer Chemical Research Laboratory	55
Converting peptides into drugs targeting intracellular protein–protein interactions	54
Stimulus-responsive liposomes for biomedical applications	52
Leucine as an excipient in spray dried powder for inhalation	52
PepTherDia: database and structural composition analysis of approved peptide therapeutics and diagnostics	52
Image-based high-content screening in drug discovery	52
The emerging role of immune checkpoint inhibitors in the treatment of triple-negative breast cancer	51
Folate-mediated one-carbon metabolism: a targeting strategy in cancer therapy	51
Organotypic cancer tissue models for drug screening: 3D constructs, bioprinting and microfluidic chips	50
AI-based language models powering drug discovery and development	50
m6A RNA methylation and beyond – The epigenetic machinery and potential treatment options	50
Expanded Access Programs, compassionate drug use, and Emergency Use Authorizations during the COVID-19 pandemic.	49
Passive microwave radiometry in biomedical studies	49
Utility of Pickering emulsions in improved oral drug delivery	48
3D printing technology as innovative solutions for biomedical applications	46
Zebrafish as a model for inflammation and drug discovery	46
Enhancing preclinical drug discovery with artificial intelligence	46
Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods	46
Biochemical pathways of copper complexes: progress over the past 5 years	45
Methods to improve the immunogenicity of plasmid DNA vaccines	45
Polymer–drug conjugates: recent advances and future perspectives	44
Stimuli-responsive hydrogels for intratumoral drug delivery	44
Advances in targeting the WNT/β-catenin signaling pathway in cancer	44
The quest for the holy grail: new antitubercular chemical entities, targets and strategies	44
Psoriasis: pathological mechanisms, current pharmacological therapies, and emerging drug delivery systems	43
The development of small-molecule inhibitors targeting CD47	43
Recent advances in developing polymeric micelles for treating cancer: Breakthroughs and bottlenecks in their clinical translation	42
Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space	42

Deep learning methods for molecular representation and property prediction	42
The innovative potential of selenium-containing agents for fighting cancer and viral infections	41
Pharmaceutical nanocrystals: A promising approach for improved topical drug delivery	41
The PI3K/Akt/mTOR pathway: A potential pharmacological target in COVID-19	41
Boosting the arsenal against COVID-19 through computational drug repurposing	41
Electrochemical biosensors: a nexus for precision medicine	40
Uncertainty quantification in drug design	40
Oral peptide delivery: challenges and the way ahead	40
The rise and rise of protein degradation: Opportunities and challenges ahead	40
Exportin 1 inhibition as antiviral therapy	39
Obesity and insulin resistance: Pathophysiology and treatment	39
Advances in the preparation and synthesis of heparin and related products	39
Peptide-based drug discovery: Current status and recent advances	39
PDE5 and PDE10 inhibition activates cGMP/PKG signaling to block Wnt/β-catenin transcription, cancer cell growth, and tumor immunity	39
Emerging vaccine delivery systems for COVID-19	38
Myotonic dystrophy type 1 drug development: A pipeline toward the market	38
FABP5 as a novel molecular target in prostate cancer	38
An updated review of folate-functionalized nanocarriers: A promising ligand in cancer	38
Extracellular vesicles from mesenchymal stem cells as a Covid-19 treatment	37
Strategies for maximizing photothermal conversion efficiency based on organic dyes	37
Approaches to advance drug discovery for neglected tropical diseases	37
The emerging nature of Ubiquitin-specific protease 7 (USP7): a new target in cancer therapy	37
Selenium as an emerging versatile player in heterocycles and natural products modification	37
Molecular interactions at the colchicine binding site in tubulin: An X-ray crystallography perspective	36
Dendrimer– and polymeric nanoparticle–aptamer bioconjugates as nonviral delivery systems: a new approach in medicine	36
Artificial intelligence-enhanced drug design and development: Toward a computational precision medicine	36
Bigels as drug delivery systems: From their components to their applications	36
Inhibiting ferroptosis: A novel approach for stroke therapeutics	35
Applications of artificial intelligence in drug development using real-world data	35
Long noncoding RNAs (lncRNAs) in pancreatic cancer progression	35
Allosteric binding sites at the receptor–lipid bilayer interface: novel targets for GPCR drug discovery	34
Artificial intelligence in virtual screening: Models versus experiments	34
Frequent hitters: nuisance artifacts in high-throughput screening	33
Recent progress on cheminformatics approaches to epigenetic drug discovery	33
Sortase A (SrtA) inhibitors as an alternative treatment for superbug infections	33
Specific and selective induction of miR-124 in immune cells by the quinoline ABX464: a transformative therapy for inflammatory diseases	33
Drug discovery for enzymes	33
The upside of being a digital pharma player	33
Deep learning in next-generation sequencing	32
Can easy chemistry produce complex, diverse, and novel molecules?	32
Design of bivalent ligands targeting putative GPCR dimers	32
Long-acting microneedles: a progress report of the state-of-the-art techniques	32
Use of artificial intelligence to enhance phenotypic drug discovery	32
Pseudomonas aeruginosa elastase (LasB) as a therapeutic target	32
Novel approaches for the treatment of methicillin-resistant Staphylococcus aureus: Using nanoparticles to overcome multidrug resistance	31
Novel and investigational therapies for wet and dry age-related macular degeneration	31
Recent advances in lung-on-a-chip models	31
Micro- and nanoformulations of paclitaxel based on micelles, liposomes, cubosomes, and lipid nanoparticles: Recent advances and challenges	31
Applications of density functional theory in COVID-19 drug modeling	30
Therapeutic potential of nanoemulsions as feasible wagons for targeting Alzheimer’s disease	30
Advanced nanodelivery platforms for topical ophthalmic drug delivery	30
Understanding molecular upsets in diabetic nephropathy to identify novel targets and treatment opportunities	30
The rise of molecular simulations in fragment-based drug design (FBDD): an overview	29
Recent advances in HER2-targeted delivery for cancer therapy	29
Current status and future prospects of pathophysiology-based neuroprotective drugs for the treatment of vascular dementia	29
Drugs acting on the renin–angiotensin system and SARS-CoV-2	29
Streamlined approval of biosimilars: moving on from the confirmatory efficacy trial	29
Study of pharmacogenomic information in FDA-approved drug labeling to facilitate application of precision medicine	29
Recent advances in ultrasound-triggered drug delivery through lipid-based nanomaterials	29
Degraders early developability assessment: face-to-face with molecular properties	29
Applications of magnetotactic bacteria and magnetosome for cancer treatment: A review emphasizing on practical and mechanistic aspects	29
Renal cell carcinoma therapy: Current and new drug candidates	29
Advances in the development of entry inhibitors for sialic-acid-targeting viruses	28
Double-edged sword: Therapeutic efficacy versus toxicity evaluations of doped titanium implants	28
Transcription factor EB: an emerging drug target for neurodegenerative disorders	28
Taming the cytokine storm: repurposing montelukast for the attenuation and prophylaxis of severe COVID-19 symptoms	28
Chiral switches of chloroquine and hydroxychloroquine: potential drugs to treat COVID-19	28
Improving the therapeutic efficiency of noncoding RNAs in cancers using targeted drug delivery systems	28
Targeting post-translational modification of transcription factors as cancer therapy	27
Multiple approaches for achieving drug solubility: an in silico perspective	27
Duocarmycin-based antibody–drug conjugates as an emerging biotherapeutic entity for targeted cancer therapy: Pharmaceutical strategy and clinical progress	27
Solute carrier proteins and c-Myc: a strong connection in cancer progression	27
Humans are animals, but are animals human enough? A systematic review and meta-analysis on interspecies differences in renal drug clearance	27
Teaching an old dog new tricks: Drug discovery by repositioning natural products and their derivatives	27
Using medical microwave radiometry for brain temperature measurements	27
Neurotrophin-targeted therapeutics: A gateway to cognition and more?	27
Positive AMPA receptor modulation in the treatment of neuropsychiatric disorders: A long and winding road	26
ATP-binding cassette efflux transporters and MDR in cancer	26
Bioink: a 3D-bioprinting tool for anticancer drug discovery and cancer management	26
New avenues in artificial-intelligence-assisted drug discovery	26

Deep learning in target prediction and drug repositioning: Recent advances and challenges	26
Prevention of COVID-19 by drug repurposing: rationale from drugs prescribed for mental disorders	26
Quantum computing's potential for drug discovery: Early stage industry dynamics	26
Neoadjuvant chemotherapy-related platinum resistance in ovarian cancer	26
Thymoquinone: A small molecule from nature with high therapeutic potential	25
Efficacy of repurposed antiviral drugs: Lessons from COVID-19	25
Recent advances in, and challenges of, anti-angiogenesis agents for tumor chemotherapy based on vascular normalization	25
R&D efficiency of leading pharmaceutical companies – A 20-year analysis	25
Reviving an R&D pipeline: a step change in the Phase II success rate	25
Postoperative cognitive dysfunction: an acute approach for the development of novel treatments for neuroinflammation	25
PD-1/PD-L1 counterattack alliance: multiple strategies for treating triple-negative breast cancer	25
Development of small-molecule PCSK9 inhibitors for the treatment of hypercholesterolemia	25
Nanomedicine-driven molecular targeting, drug delivery, and therapeutic approaches to cancer chemoresistance	25
The global hearing therapeutic pipeline: 2021	25
The era of gene therapy: From preclinical development to clinical application	25
Role of STAT3 signaling transduction pathways in cancer stem cell-associated chemoresistance	25
Tumor-infiltrating CD8+ T cell antitumor efficacy and exhaustion: molecular insights	25
Nicotinamide N-methyl transferase (NNMT): An emerging therapeutic target	25
Machine Learning guided early drug discovery of small molecules	24
Targeting reactive oxygen species in stem cells for bone therapy	24
Engineered nasal dry powder for the encapsulation of bioactive compounds	24
The production and bioactivity of prodigiosin: quo vadis?	24
Treatments of trimethylaminuria: where we are and where we might be heading	24
Potential therapeutics using tumor-secreted lactate in nonsmall cell lung cancer	24
The clinical significance of 4D printing	24
Therapeutic potential of targeting regulatory mechanisms of hepatic stellate cell activation in liver fibrosis	24
Impact of the Protein Data Bank on antineoplastic approvals	24
Advance of promising targets and agents against COVID-19 in China	24
Yes SIR! On the structure–inactivity relationships in drug discovery	24
Nanodelivery of immunogenic cell death-inducers for cancer immunotherapy	23
Union is strength: antiviral and anti-inflammatory drugs for COVID-19	23
Repurposing of the gold drug auranofin and a review of its derivatives as antibacterial therapeutics	23
A decade of machine learning-based predictive models for human pharmacokinetics: Advances and challenges	23
A systems biology approach for studying neurodegenerative diseases	23
In vivo therapeutic applications of phosphorus dendrimers: state of the art	23
Compound–protein interaction prediction by deep learning: Databases, descriptors and models	23
Recent advances in the development of microparticles for pulmonary administration	23
Drug repurposing: An effective strategy to accelerate contemporary drug discovery	23
Entolimod as a radiation countermeasure for acute radiation syndrome	22
Vorinostat in autophagic cell death: A critical insight into autophagy-mediated, -associated and -dependent cell death for cancer prevention	22
Integrated nanomaterials for non-invasive photothermal therapy of rheumatoid arthritis	22
Therapeutic aspects of the Axl/Gas6 molecular system	22
TNF-α: The shape of small molecules to come?	22
Engineering extracellular matrix to improve drug delivery for cancer therapy	22
Positron emission tomographic imaging in drug discovery	22
Could PROTACs Protect Us From COVID-19?	22
COVID-19 therapeutics: Small-molecule drug development targeting SARS-CoV-2 main protease	22
Nanotechnology in the diagnosis and treatment of stroke	22
Exosome-cargoed microRNAs: Potential therapeutic molecules for diabetic wound healing	22
Medicinal mushrooms: Clinical perspective and challenges	22
Shotgun drug repurposing biotechnology to tackle epidemics and pandemics	22
Epigenetic regulation in macrophage migration inhibitory factor (MIF)-mediated signaling in cancer and inflammation	21
Targeting regulated cell death (RCD) with small-molecule compounds in cancer therapy: A revisited review of apoptosis, autophagy-dependent cell death and necroptosis	21
Specific NLRP3 inflammasome inhibitors: promising therapeutic agents for inflammatory diseases	21
Acyl glucuronide reactivity in perspective	21
Nanotechnological approaches for targeting amyloid-β aggregation with potential for neurodegenerative disease therapy and diagnosis	21
Targeting kinases with thymoquinone: a molecular approach to cancer therapeutics	21
Nipping disease in the bud: nSMase2 inhibitors as therapeutics in extracellular vesicle-mediated diseases	21
Durable cell and gene therapy potential patient and financial impact: US projections of product approvals, patients treated, and product revenues	21
Treating age-related multimorbidity: the drug discovery challenge	21
Strengthening regulatory science in academia: STARS, an EU initiative to bridge the translational gap	21
Addressing the tumour microenvironment in early drug discovery: a strategy to overcome drug resistance and identify novel targets for cancer therapy	21
Plasmid manufacture is the bottleneck of the genetic medicine revolution	21
High‐throughput screening assays for SARS‐CoV‐2 drug development: Current status and future directions	21
Oral meropenem for superbugs: challenges and opportunities	21
Market access of gene therapies across Europe, USA, and Canada: challenges, trends, and solutions	21
Comprehensive approach of hybrid nanoplatforms in drug delivery and theranostics to combat cancer	21
Biomimetic bacterial and viral-based nanovesicles for drug delivery, theranostics, and vaccine applications	20
Cancer stem cells and nanomedicine: new opportunities to combat multidrug resistance?	20
AlphaFold, allosteric, and orthosteric drug discovery: Ways forward	20
Nanofibers as drug-delivery systems for antimicrobial peptides	20
Inflammation control and improvement of cognitive function in COVID-19 infections: is there a role for kynurenine 3-monooxygenase inhibition?	20
Integration of AI and traditional medicine in drug discovery	20
Small-molecule modulators of the circadian clock: Pharmacological potentials in circadian-related diseases	20
Calming the cytokine storm of COVID-19 through inhibition of JAK2/STAT3 signaling	20
Harnessing systematic protein–ligand interaction fingerprints for drug discovery	20
Advancement of cell-penetrating peptides in combating triple-negative breast cancer	20
Recombinant human H2 relaxin (serelaxin) as a cardiovascular drug: aiming at the right target	20
Drugging the ‘undruggable’. Therapeutic targeting of protein–DNA interactions with the use of computer-aided drug discovery methods	20
Development of inhibitors for uPAR: blocking the interaction of uPAR with its partners	20
Stimuli-sensitive drug delivery systems for site-specific antibiotic release	19
Wearable smart devices in cancer diagnosis and remote clinical trial monitoring: Transforming the healthcare applications	19
Viral replicons as valuable tools for drug discovery	19
Discovery solubility measurement and assessment of small molecules with drug development in mind	19
Concepts and applications of chemical fingerprint for hit and lead screening	19
Phytonanomedicine: a novel avenue to treat recurrent cancer by targeting cancer stem cells	19
Automated synthesis: current platforms and further needs	19
Are outer-membrane targets the solution for MDR Gram-negative bacteria?	19
Longevity pharmacology comes of age	19
Structural insights into understudied human cytochrome P450 enzymes	19
Docking and scoring for nucleic acid–ligand interactions: Principles and current status	19
The role of the multifunctional antimicrobial peptide melittin in gene delivery	19
Toward improving androgen receptor-targeted therapies in male-dominant hepatocellular carcinoma	18
Trends in small molecule drug properties: A developability molecule assessment perspective	18
Bio-inspired nanomaterials as novel options for the treatment of cardiovascular disease	18