Drug Discovery Today

Article	Citations
Artificial intelligence in drug discovery and development	710
Fsp3: A new parameter for drug-likeness	203
High-Throughput Screening: today’s biochemical and cell-based approaches	171
Intranasal vaccines for SARS-CoV-2: From challenges to potential in COVID-19 management	166
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	158
Machine-learning methods for ligand–protein molecular docking	143
De novo molecular design and generative models	140
Optimising proteolysis-targeting chimeras (PROTACs) for oral drug delivery: a drug metabolism and pharmacokinetics perspective	137
Potential SARS-CoV-2 main protease inhibitors	134
Challenges and hopes for Alzheimer’s disease	128
Advances in understanding the role of P-gp in doxorubicin resistance: Molecular pathways, therapeutic strategies, and prospects	102
Graph neural networks for automated de novo drug design	101
Advanced machine-learning techniques in drug discovery	101
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data	92
Role of reactive oxygen species in the progression of Alzheimer’s disease	90
Drug combination therapy for emerging viral diseases	83
Recent advances in nano delivery systems for blood-brain barrier (BBB) penetration and targeting of brain tumors	81
Advances in antibody phage display technology	79
Chloroquine against malaria, cancers and viral diseases	76
Gold nanoparticles: synthesis, physiochemical properties and therapeutic applications in cancer	75
Recent advances in targeted nanomedicine as promising antitumor therapeutics	75
Recent advances in metabolomics analysis for early drug development	74
Small molecules and their impact in drug discovery: A perspective on the occasion of the 125th anniversary of the Bayer Chemical Research Laboratory	74
Peptide-based drug discovery: Current status and recent advances	72
Recent developments in pharmaceutical salts: FDA approvals from 2015 to 2019	70

Deep learning methods for molecular representation and property prediction	70
AI-based language models powering drug discovery and development	69
The multifunctional APE1 DNA repair–redox signaling protein as a drug target in human disease	67
Leucine as an excipient in spray dried powder for inhalation	67
Stimulus-responsive liposomes for biomedical applications	66
Synthesis and modification of bio-derived antibacterial Ag and ZnO nanoparticles by plants, fungi, and bacteria	64
Obesity and insulin resistance: Pathophysiology and treatment	63
Biochemical pathways of copper complexes: progress over the past 5 years	63
New perspectives in oral peptide delivery	63
Converting peptides into drugs targeting intracellular protein–protein interactions	62
Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods	61
Enhancing preclinical drug discovery with artificial intelligence	60
Folate-mediated one-carbon metabolism: a targeting strategy in cancer therapy	60
m6A RNA methylation and beyond – The epigenetic machinery and potential treatment options	60
Advances in targeting the WNT/β-catenin signaling pathway in cancer	59
PepTherDia: database and structural composition analysis of approved peptide therapeutics and diagnostics	59
The emerging role of immune checkpoint inhibitors in the treatment of triple-negative breast cancer	57
Methods to improve the immunogenicity of plasmid DNA vaccines	56
Stimuli-responsive hydrogels for intratumoral drug delivery	55
An updated review of folate-functionalized nanocarriers: A promising ligand in cancer	55
3D printing technology as innovative solutions for biomedical applications	54
Recent advances in developing polymeric micelles for treating cancer: Breakthroughs and bottlenecks in their clinical translation	54
Utility of Pickering emulsions in improved oral drug delivery	54
The innovative potential of selenium-containing agents for fighting cancer and viral infections	53
The PI3K/Akt/mTOR pathway: A potential pharmacological target in COVID-19	53
Advances in the preparation and synthesis of heparin and related products	53
Pharmaceutical nanocrystals: A promising approach for improved topical drug delivery	52
Psoriasis: pathological mechanisms, current pharmacological therapies, and emerging drug delivery systems	52
Zebrafish as a model for inflammation and drug discovery	52
Expanded Access Programs, compassionate drug use, and Emergency Use Authorizations during the COVID-19 pandemic.	52
Selenium as an emerging versatile player in heterocycles and natural products modification	51
Artificial intelligence-enhanced drug design and development: Toward a computational precision medicine	50
Approaches to advance drug discovery for neglected tropical diseases	49
ATP-binding cassette efflux transporters and MDR in cancer	49
The development of small-molecule inhibitors targeting CD47	48
Inhibiting ferroptosis: A novel approach for stroke therapeutics	48
Uncertainty quantification in drug design	48
Strategies for maximizing photothermal conversion efficiency based on organic dyes	48
Bigels as drug delivery systems: From their components to their applications	47
The rise and rise of protein degradation: Opportunities and challenges ahead	47
Pseudomonas aeruginosa elastase (LasB) as a therapeutic target	47
Oral peptide delivery: challenges and the way ahead	46
Molecular interactions at the colchicine binding site in tubulin: An X-ray crystallography perspective	46
Applications of artificial intelligence in drug development using real-world data	46
Electrochemical biosensors: a nexus for precision medicine	44
New avenues in artificial-intelligence-assisted drug discovery	44
Recent advances in lung-on-a-chip models	44
FABP5 as a novel molecular target in prostate cancer	43
PROTAC technology: A new drug design for chemical biology with many challenges in drug discovery	43
Renal cell carcinoma therapy: Current and new drug candidates	43

Long noncoding RNAs (lncRNAs) in pancreatic cancer progression	42
Sortase A (SrtA) inhibitors as an alternative treatment for superbug infections	42
The emerging nature of Ubiquitin-specific protease 7 (USP7): a new target in cancer therapy	42
Applications of density functional theory in COVID-19 drug modeling	41
Use of artificial intelligence to enhance phenotypic drug discovery	41
Artificial intelligence in virtual screening: Models versus experiments	41
Myotonic dystrophy type 1 drug development: A pipeline toward the market	40
Micro- and nanoformulations of paclitaxel based on micelles, liposomes, cubosomes, and lipid nanoparticles: Recent advances and challenges	40
Allosteric binding sites at the receptor–lipid bilayer interface: novel targets for GPCR drug discovery	40
Exportin 1 inhibition as antiviral therapy	40
Deep learning in next-generation sequencing	40
Concepts and applications of chemical fingerprint for hit and lead screening	39
Novel and investigational therapies for wet and dry age-related macular degeneration	39
Drug discovery for enzymes	38
Specific and selective induction of miR-124 in immune cells by the quinoline ABX464: a transformative therapy for inflammatory diseases	38
Advanced nanodelivery platforms for topical ophthalmic drug delivery	38
Design of bivalent ligands targeting putative GPCR dimers	37
Recent advances in ultrasound-triggered drug delivery through lipid-based nanomaterials	36
Tumor-infiltrating CD8+ T cell antitumor efficacy and exhaustion: molecular insights	36
Quantum computing's potential for drug discovery: Early stage industry dynamics	36
Nicotinamide N-methyl transferase (NNMT): An emerging therapeutic target	36
Novel approaches for the treatment of methicillin-resistant Staphylococcus aureus: Using nanoparticles to overcome multidrug resistance	36
Therapeutic potential of targeting regulatory mechanisms of hepatic stellate cell activation in liver fibrosis	36
Recent progress on cheminformatics approaches to epigenetic drug discovery	35
Deep learning in target prediction and drug repositioning: Recent advances and challenges	35
Recent advances in, and challenges of, anti-angiogenesis agents for tumor chemotherapy based on vascular normalization	34
Can easy chemistry produce complex, diverse, and novel molecules?	34
Teaching an old dog new tricks: Drug discovery by repositioning natural products and their derivatives	34
Repurposing of the gold drug auranofin and a review of its derivatives as antibacterial therapeutics	33
Streamlined approval of biosimilars: moving on from the confirmatory efficacy trial	33
Discovery solubility measurement and assessment of small molecules with drug development in mind	33
Positive AMPA receptor modulation in the treatment of neuropsychiatric disorders: A long and winding road	33
Recent advances in HER2-targeted delivery for cancer therapy	32
Taming the cytokine storm: repurposing montelukast for the attenuation and prophylaxis of severe COVID-19 symptoms	32
Machine Learning guided early drug discovery of small molecules	32
Thymoquinone: A small molecule from nature with high therapeutic potential	32
A decade of machine learning-based predictive models for human pharmacokinetics: Advances and challenges	32
AlphaFold, allosteric, and orthosteric drug discovery: Ways forward	32
Therapeutic potential of nanoemulsions as feasible wagons for targeting Alzheimer’s disease	32
Development of small-molecule PCSK9 inhibitors for the treatment of hypercholesterolemia	32
Double-edged sword: Therapeutic efficacy versus toxicity evaluations of doped titanium implants	32
Unraveling antimicrobial resistance using metabolomics	31
Neurotrophin-targeted therapeutics: A gateway to cognition and more?	31
The era of gene therapy: From preclinical development to clinical application	31
Advances in the development of entry inhibitors for sialic-acid-targeting viruses	31
Duocarmycin-based antibody–drug conjugates as an emerging biotherapeutic entity for targeted cancer therapy: Pharmaceutical strategy and clinical progress	30
Using medical microwave radiometry for brain temperature measurements	30
Potential therapeutics using tumor-secreted lactate in nonsmall cell lung cancer	30
Drugs acting on the renin–angiotensin system and SARS-CoV-2	30
COVID-19 therapeutics: Small-molecule drug development targeting SARS-CoV-2 main protease	30
Transcription factor EB: an emerging drug target for neurodegenerative disorders	30
Trends in small molecule drug properties: A developability molecule assessment perspective	30
Drug repurposing: An effective strategy to accelerate contemporary drug discovery	29
Specific NLRP3 inflammasome inhibitors: promising therapeutic agents for inflammatory diseases	29
Efficacy of repurposed antiviral drugs: Lessons from COVID-19	29
Compound–protein interaction prediction by deep learning: Databases, descriptors and models	29
Recent advances in the development of microparticles for pulmonary administration	29
R&D efficiency of leading pharmaceutical companies – A 20-year analysis	29
Epigenetic regulation in macrophage migration inhibitory factor (MIF)-mediated signaling in cancer and inflammation	29
Wearable smart devices in cancer diagnosis and remote clinical trial monitoring: Transforming the healthcare applications	29
The clinical significance of 4D printing	29
Role of STAT3 signaling transduction pathways in cancer stem cell-associated chemoresistance	29
Exosome-cargoed microRNAs: Potential therapeutic molecules for diabetic wound healing	29
Inorganic nanoparticle-based advanced cancer therapies: Promising combination strategies	29
Bioink: a 3D-bioprinting tool for anticancer drug discovery and cancer management	29
Yes SIR! On the structure–inactivity relationships in drug discovery	29
Pharmaceutical strategies for the treatment of bacterial biofilms in chronic wounds	29
Engineered nasal dry powder for the encapsulation of bioactive compounds	28
Integration of AI and traditional medicine in drug discovery	28
Biomimetic bacterial and viral-based nanovesicles for drug delivery, theranostics, and vaccine applications	28
Intra-articular nanodrug delivery strategies for treating osteoarthritis	28
Nanodelivery of immunogenic cell death-inducers for cancer immunotherapy	28
Medicinal mushrooms: Clinical perspective and challenges	28
Postoperative cognitive dysfunction: an acute approach for the development of novel treatments for neuroinflammation	27
Antibacterial nanophotosensitizers in photodynamic therapy: An update	27
Positron emission tomographic imaging in drug discovery	27
Achieving end-to-end success in the clinic: Pfizer’s learnings on R&D productivity	27
Targeting reactive oxygen species in stem cells for bone therapy	27
Nanotechnological approaches for targeting amyloid-β aggregation with potential for neurodegenerative disease therapy and diagnosis	27
Integrated nanomaterials for non-invasive photothermal therapy of rheumatoid arthritis	27

Structural insights into understudied human cytochrome P450 enzymes	27
Therapeutic aspects of the Axl/Gas6 molecular system	27
Nanomedicine-driven molecular targeting, drug delivery, and therapeutic approaches to cancer chemoresistance	27
Analysis of pharma R&D productivity – a new perspective needed	26
The global hearing therapeutic pipeline: 2021	26
The myotonic dystrophy type 1 drug development pipeline: 2022 edition	26
pH and its applications in targeted drug delivery	26
Reviving an R&D pipeline: a step change in the Phase II success rate	26
Artificial intelligence as a smart approach to develop antimicrobial drug molecules: A paradigm to combat drug-resistant infections	26
Escape from planarity in fragment-based drug discovery: A synthetic strategy analysis of synthetic 3D fragment libraries	26
Design of lipid-based nanoparticles for delivery of therapeutic nucleic acids	26
Drugging the ‘undruggable’. Therapeutic targeting of protein–DNA interactions with the use of computer-aided drug discovery methods	26
Durable cell and gene therapy potential patient and financial impact: US projections of product approvals, patients treated, and product revenues	26
Market access of gene therapies across Europe, USA, and Canada: challenges, trends, and solutions	26
Multimodal molecular imaging in drug discovery and development	25
Quantum computing for near-term applications in generative chemistry and drug discovery	25
Hyperphosphorylated tau (p-tau) and drug discovery in the context of Alzheimer's disease and related tauopathies	25
Docking and scoring for nucleic acid–ligand interactions: Principles and current status	25
Union is strength: antiviral and anti-inflammatory drugs for COVID-19	25
Open innovation: A paradigm shift in pharma R&D?	25
TNF-α: The shape of small molecules to come?	25
Could PROTACs Protect Us From COVID-19?	25
Drug repurposing to overcome microbial resistance	25
Advancement of cell-penetrating peptides in combating triple-negative breast cancer	25
Addressing the tumour microenvironment in early drug discovery: a strategy to overcome drug resistance and identify novel targets for cancer therapy	25
Targeting regulated cell death (RCD) with small-molecule compounds in cancer therapy: A revisited review of apoptosis, autophagy-dependent cell death and necroptosis	25
Nanofibers as drug-delivery systems for antimicrobial peptides	25
Strengthening regulatory science in academia: STARS, an EU initiative to bridge the translational gap	25
Peptide-functionalized, -assembled and -loaded nanoparticles in cancer therapy	24
Nipping disease in the bud: nSMase2 inhibitors as therapeutics in extracellular vesicle-mediated diseases	24
Entolimod as a radiation countermeasure for acute radiation syndrome	24
LDL receptors and their role in targeted therapy for glioma: a review	24
Role of SIRT3 in mitochondrial biology and its therapeutic implications in neurodegenerative disorders	24
In vivo therapeutic applications of phosphorus dendrimers: state of the art	24
Harnessing systematic protein–ligand interaction fingerprints for drug discovery	24
Targeted microbiome-sparing antibiotics	24
Human ClpP protease, a promising therapy target for diseases of mitochondrial dysfunction	24
Are outer-membrane targets the solution for MDR Gram-negative bacteria?	24
The Hedgehog pathway and its inhibitors: Emerging therapeutic approaches for basal cell carcinoma	24
Stimuli-sensitive drug delivery systems for site-specific antibiotic release	24
Surface-enhanced Raman scattering biosensors for detection of oncomiRs in breast cancer	24
Mechanisms of thrombosis and research progress on targeted antithrombotic drugs	24
Inflammation control and improvement of cognitive function in COVID-19 infections: is there a role for kynurenine 3-monooxygenase inhibition?	24
Vorinostat in autophagic cell death: A critical insight into autophagy-mediated, -associated and -dependent cell death for cancer prevention	24
Pivotal role of nitrogen heterocycles in Alzheimer’s disease drug discovery	24
Targeting kinases with thymoquinone: a molecular approach to cancer therapeutics	24
Oral meropenem for superbugs: challenges and opportunities	23
Nanotechnology in the diagnosis and treatment of stroke	23
Potential and promising anticancer drugs from adenosine and its analogs	23
Longevity pharmacology comes of age	23
Plasmid manufacture is the bottleneck of the genetic medicine revolution	23
Automated synthesis: current platforms and further needs	23
Engineering nanoparticle therapeutics for impaired wound healing in diabetes	23
Calming the cytokine storm of COVID-19 through inhibition of JAK2/STAT3 signaling	23
Nucleosides and emerging viruses: A new story	23
Engineering nanobodies for next-generation molecular imaging	23
The development of small-molecule inhibitors targeting hexokinase 2	23
Ultrasound-activated nanomaterials for sonodynamic cancer theranostics	23
Long noncoding RNAs have pivotal roles in chemoresistance of acute myeloid leukemia	22
Chemokines and chemokine receptors in inflammatory bowel disease: Recent findings and future perspectives	22
Trends in oral small-molecule drug discovery and product development based on product launches before and after the Rule of Five	22
Drug delivery challenges and formulation aspects of proteolysis targeting chimera (PROTACs)	22
High‐throughput screening assays for SARS‐CoV‐2 drug development: Current status and future directions	22
The role of the multifunctional antimicrobial peptide melittin in gene delivery	22
A global bibliometric and visualized analysis of bacteria-mediated cancer therapy	22
Evaluating the performance of drug-repurposing technologies	22
Pharmacogenetics of human sulfotransferases and impact of amino acid exchange on Phase II drug metabolism	22
Small-molecule modulators of the circadian clock: Pharmacological potentials in circadian-related diseases	22
Solute carriers as potential oncodrivers or suppressors: their key functions in malignant tumor formation	21
Advances in the computational landscape for repurposed drugs against COVID-19	21
Superbranched polyglycerol nanostructures as drug delivery and theranostics tools for cancer treatment	21
Toward improving androgen receptor-targeted therapies in male-dominant hepatocellular carcinoma	21
Microtubule-targeting agents and neurodegeneration	21
Recent advances in flavonoid-based nanocarriers as an emerging drug delivery approach for cancer chemotherapy	21
Developing inhaled drugs for respiratory diseases: A medicinal chemistry perspective	21
Overcoming the protein corona in chitosan-based nanoparticles	21
Lipid/polymer-based nanocomplexes in nucleic acid delivery as cancer vaccines	21
Opportunities and challenges of physiologically based pharmacokinetic modeling in drug delivery	21
Granulocyte colony-stimulating factor in traumatic spinal cord injury	21
Emerging innovations in cold plasma therapy against cancer: A paradigm shift	21
Regulatory status quo and prospects for biosurfactants in pharmaceutical applications	21
Development of inhibitors for uPAR: blocking the interaction of uPAR with its partners	21
Mitochondrial-targeted nanoparticles: Delivery and therapeutic agents in cancer	21
Spare and repair the gut microbiota from antibiotic-induced dysbiosis: state-of-the-art	20
Knowledge-based approaches to drug discovery for rare diseases	20
Biofilm control by ionic liquids	20
How can the potential of the duocarmycins be unlocked for cancer therapy?	20
Unravelling KDM4 histone demethylase inhibitors for cancer therapy	20
The past, present, and future of enzyme-based therapies	20
Role of siRNA-based nanocarriers for the treatment of neurodegenerative diseases	20
Inflammation, stress and depression: An exploration of ketamine’s therapeutic profile	20
Biomimetic cell membrane-coated nanocarriers for targeted siRNA delivery in cancer therapy	20
The FDA modernisation act 2.0: Bringing non-animal technologies to the regulatory table	20
Developing new drugs that activate the protective arm of the renin–angiotensin system as a potential treatment for respiratory failure in COVID-19 patients	20
Combining experimental strategies for successful target deconvolution	20