Expert Opinion on Drug Discovery

Article	Citations
Lessons learned from phenotypic drug discovery efforts	176
Advances in the discovery of drugs that treat pulmonary arterial hypertension	148
Advances in ion channel high throughput screening: where are we in 2023?	112
Reality check: lipid-oligonucleotide conjugates for therapeutic applications	93
γ-Secretase: once and future drug target for Alzheimer’s disease	68
Discovery of novel cathepsin K inhibitors for osteoporosis treatment using a deep learning-based strategy	66
Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery	45
What is the plausibility that all drugs will be designed by computers by the end of the decade?	43
Scaffold hopping approaches for dual-target antitumor drug discovery: opportunities and challenges	42
Methods in marine natural product drug discovery: what’s new?	41
Strategies for targeting RNA with small molecule drugs	41
A comprehensive update on the use of molecular topology applications for anti-infective drug discovery	40
Bisquinoline as a promising scaffold in anti-infective drug discovery: the current state of the art and future prospects	38
Tools and techniques for the discovery of therapeutic aptamers: recent advances	38
Understanding the impact of binding free energy and kinetics calculations in modern drug discovery	35
The preclinical discovery and development of gepirone hydrochloride extended-release tablets: the first oral selective 5-HT1A receptor agonist for the treatment of major depressive disorder	35
Designing drugs against leishmaniasis: is targeting the sterol biosynthesis pathway the answer?	35
The potential of microfluidic platforms for neuron differentiation and pain modeling in novel drug discovery	34
Phenotypic screening for new heart failure therapeutics: scalable animal modeling in zebrafish	33
Novel insights into structure–activity relationships of kynurenine 3-monooxygenase inhibitors (KMOis) with emphasis on chemical space, activity landscape exploration	32
The rules often neglected in current medicinal chemistry	32
A cautionary tale of paradox and false positives in cannabidiol research	32
C. elegans : a prominent platform for modeling and drug screening in neurological disorders	30
Virtual screening: hope, hype, and the fine line in between	29
An update on knowledge graphs and their current and potential applications in drug discovery	29

Acoustic ejection mass spectrometry: fundamentals and applications in high-throughput drug discovery	29
Calcium channel blockers’ contribution to overcoming Current drug discovery challenges in Alzheimer’s disease	28
Molecular hybridization: a powerful tool for multitarget drug discovery	28
Water in drug design: pitfalls and good practices	28
Current challenges and future perspectives of drug discovery in China	26
The application of pancreatic cancer organoids for novel drug discovery	25
Murine models of dengue virus infection for novel drug discovery	25
The discovery and development of RNA-based therapies for treatment of HIV-1 infection	24
Identifying novel drugs with new modes of action for neglected tropical fungal skin diseases (fungal skinNTDs) using an Open Source Drug discovery approach	24
Novel hydrogels: are they poised to transform 3D cell-based assay systems in early drug discovery?	24
Correction	24
Animal models of chronic obstructive pulmonary disease and their role in drug discovery and development: a critical review	23
Recent applications of positron emission tomographic (PET) imaging in psychiatric drug discovery	23
Innovative strategies for the discovery of new drugs against alopecia areata: taking aim at the immune system	23
Revisiting experimental models of erectile dysfunction and their value in drug discovery and development	23
Drug design strategies for the treatment azole-resistant candidiasis	23
An overview of the preclinical discovery and development of tezepelumab for the treatment of asthma	22
Animal models of lean metabolic dysfunction-associated steatotic liver disease (MASLD): bridging pathogenesis and novel drug discovery	22
What are the challenges with multi-targeted drug design for complex diseases?	21
PTPN22: structure, function, and developments in inhibitor discovery with applications for immunotherapy	21
Lessons learned from the discovery and development of the sesquiterpene lactones in cancer therapy and prevention	21
Mapping strategies towards improved external validity in preclinical translational research	21
Inhibitors of the PLK1 polo-box domain: drug design strategies and therapeutic opportunities in cancer	21
What have we learnt from past failures in Alzheimer’s disease drug discovery?	20
Advances in the design, discovery, and optimization of aurora kinase inhibitors as anticancer agents	20
Advances in the discovery of new chemotypes through ultra-large library docking	20
The human NTG model of migraine in drug discovery and development	20
Unmasking allosteric-binding sites: novel targets for GPCR drug discovery	20
A comprehensive update on the application of high-throughput fluorescence imaging for novel drug discovery	20
Avenues for antifungal drug discovery and development: where to now?	19
Metabolomics in antimicrobial drug discovery	19
An overview on small molecules acting as broad-spectrum agents for yellow fever infection	19
Designing multi-target drugs for the treatment of major depressive disorder	19
Targeted Degradation of Structured RNAs via Ribonuclease-Targeting Chimeras (RiboTacs)	19
High performance-oriented computer aided drug design approaches in the exascale era	19
How do drug discovery scientists address the unmet need of long COVID syndrome therapeutics and what more can be done?	18
Novel avenues for identification of new antifungal drugs and current challenges	18
Latest developments in engineered skeletal muscle tissues for drug discovery and development	18
Data processing for high-throughput mass spectrometry in drug discovery	18
Future prospects of accelerating neuroactive drug discovery with high-throughput behavioral phenotyping	17
Advances in structure-activity relationships of HDAC inhibitors as HIV latency-reversing agents	17
The preclinical discovery and development of zanubrutinib for the treatment of chronic lymphocytic leukemia	17
What is the future of click chemistry in drug discovery and development?	17
In silico drug design strategies for discovering novel tuberculosis therapeutics	17
Innovative drug discovery strategies in epilepsy: integrating next-generation syndrome-specific mouse models to address pharmacoresistance and epileptogenesis	17
Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery	17
The role of rodent behavioral models of schizophrenia in the ongoing search for novel antipsychotics	16
Efflux in Gram-negative bacteria: what are the latest opportunities for drug discovery?	16
Artificial intelligence for small molecule anticancer drug discovery	16
The impact of CD3 affinity-attenuation on T cell engaging bispecific antibodies: is it really that simple?	16

From algorithms to systems: integrating computation into drug discovery	16
The latest advances in high content screening in microfluidic devices	16
The preclinical discovery and clinical development of ciltacabtagene autoleucel (Cilta-cel) for the treatment of multiple myeloma	16
The problem of antimalarial resistance and its implications for drug discovery	16
Recent animal models of bladder cancer and their application in drug discovery: an update of the literature	15
Library size in virtual screening: is it truly a number’s game?	15
Lessons learned from the failure of solanezumab as a prospective treatment strategy for Alzheimer’s disease	15
Investigating novel pharmacological strategies for treatment-resistant depression: focus on new mechanisms and approaches	15
Strategies for the drug discovery and development of taxane anticancer therapeutics	15
The design and discovery of topoisomerase I inhibitors as anticancer therapies	14
Preclinical models of insomnia: advances, limitations, and future directions for drug discovery	14
Long non-coding RNA-targeting therapeutics: discovery and development update	14
Molecular glue degraders: exciting opportunities for novel drug discovery	14
Have spirocyclic scaffolds been properly utilized in recent drug discovery efforts?	14
Validation guidelines for drug-target prediction methods	14
Where do we go next in antidepressant drug discovery? A new generation of antidepressants: a pivotal role of AMPA receptor potentiation and mGlu2/3 receptor antagonism	14
Understanding the role of cGAS-STING signaling in ischemic stroke: a new avenue for drug discovery	13
Animal models of Kabuki syndrome and their applicability to novel drug discovery	13
Using automated patch clamp electrophysiology platforms in ion channel drug discovery: an industry perspective	13
Perspectives on the success of plasma lipidomics in cardiovascular drug discovery and future challenges	13
Current views on in vivo models for breast cancer research and related drug development	13
Challenges with the discovery of RNA-based therapeutics for flaviviruses	13
Synthetic oxetanes in drug discovery: where are we in 2025?	13
Targeting guanine nucleotide exchange factors for novel cancer drug discovery	13
Lessons learnt from machine learning in early stages of drug discovery	13
3D bioprinting for organ and organoid models and disease modeling	13
Fragment-based approaches to discover ligands for tumor-specific E3 ligases	13
Linkers in fragment-based drug design: an overview of the literature	13
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern	12
Understanding the structure of measles virus and its implications for novel drug discovery	12
Approaches for development of LAG-3 inhibitors and the promise they hold as anticancer agents	12
Complementary strategies to be used in conjunction with animal models for multiple sclerosis drug discovery: adapting preclinical validation of drug candidates to the need of remyelinating strategies	12
Recent advances in cellular models for discovering prion disease therapeutics	12
Role of computational and structural biology in the development of small-molecule modulators of the spliceosome	12
Open resources for chemical probes and their implications for future drug discovery	12
Advances in the design and discovery of next-generation janus kinase-2 (JAK2) inhibitors for the treatment of myeloproliferative neoplasms	12
In-silico epitope-based vaccines design: progress, challenges and the road ahead	12
Advancing obesity treatments through innovations in the design and manufacturing of therapeutic peptides	11
Another string to your bow: machine learning prediction of the pharmacokinetic properties of small molecules	11
Advances in determining new treatments for hepatitis B infection by utilizing existing and novel biomarkers	11
Challenges faced in developing an ideal chronic wound model	11
The premise of capsid assembly modulators towards eliminating HBV persistence	11
Structural and functional annotation of solute carrier transporters: implication for drug discovery	11
Perspectives on the design and discovery of α-ketoamide inhibitors for the treatment of novel coronavirus: where do we stand and where do we go?	11
Approaches for the discovery of cinnamic acid derivatives with anticancer potential	11
15 Years of molecular simulation of drug-binding kinetics	10
Animal models of psoriasis for novel drug discovery: a literature update	10
Preclinical discovery and development of the casirivimab + imdevimab cocktail for the treatment of novel coronavirus infection: the rise and fall	10
Stroke genetics and how it Informs novel drug discovery	10
Cutting-edge design approaches for steroidal aromatase inhibitors: new horizons for hormone-dependent cancer	10
Embracing the changes and challenges with modern early drug discovery	10
Advances in the design and development of chemical modulators of the voltage-gated potassium channels K V 7.4 and K V 7.5	10
Industrializing AI-powered drug discovery: lessons learned from the Patrimony computing platform	10
A meditation on accelerating the development of small molecule medicines targeting RNA	10
Advances in computer-aided drug design for type 2 diabetes	10
Current advances in the use of bioluminescence assays for drug discovery: an update of the last ten years	10
Drug discovery and development for fibromyalgia using practical biomarkers throughout the process from relevant animal models to patients	10
Natural products as novel scaffolds for the design of glycogen synthase kinase 3β inhibitors	10
Where lies the future of Ayurveda-inspired drug discovery?	10
The preclinical discovery and clinical evaluation of tirzepatide for the treatment of type 2 diabetes	10
New horizons for obsessive-compulsive disorder drug discovery: is targeting glutamate receptors the answer?	9
How can we improve the measurement of receptor signaling bias?	9
Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?	9
Artificial intelligence in drug design: why a ‘one-size-fits-all’ approach remains out of reach	9
Utilization of fluorinated α-amino acids in small molecule drug design	9
Lessons learnt from broad-spectrum coronavirus antiviral drug discovery	9
High throughput and targeted screens for prepilin peptidase inhibitors do not identify common inhibitors of eukaryotic gamma-secretase	9
Virtual screening and zebrafish models in tandem, for drug discovery and development	9
Advances in the use of 3D colorectal cancer models for novel drug discovery	9
Biocatalysis for the asymmetric synthesis of Active Pharmaceutical Ingredients (APIs): this time is for real	9
Maximizing the integration of virtual and experimental screening in hit discovery	9
Recent in vivo advances of spirocyclic scaffolds for drug discovery	9
Anti-trypanosomatid structure-based drug design – lessons learned from targeting the folate pathway	9
Promiscuity in drug discovery on the verge of the structural revolution: recent advances and future chances	9
Developing our knowledge of the quinolone scaffold and its value to anticancer drug design	9
Advancing target validation with PROTAC technology	9
New drug discovery strategies for the treatment of benznidazole-resistance in Trypanosoma cruzi , the causative agent of Chagas disease	8
How to address the complexity of multi-targeted drug discovery for Alzheimer’s disease?	8
Native mass spectrometry for proximity-inducing compounds: a new opportunity for studying chemical-induced protein modulation	8
The promise of human bone marrow organoids for drug discovery and testing in myeloid and lymphoid cancers	8

Advances in click chemistry for drug discovery and development	8
Electrophilic warheads in covalent drug discovery: an overview	8
Artificial intelligence to predict inhibitors of drug-metabolizing enzymes and transporters for safer drug design	8
Using biophysical techniques to enhance early-stage drug discovery: the impact and challenges	8
Approaches for targeting the mycobactin biosynthesis pathway for novel anti-tubercular drug discovery: where we stand	8
Novel approaches for the development of direct KRAS inhibitors: structural insights and drug design	8
Cutting-edge animal models for radiation combined injury drug development	8
Nonhuman primates as valuable models for mpox drug and vaccine discovery	8
Momelotinib – a tale of trials, tribulations, transfusion independence, and triumph	8
Small-molecule inhibitors in psoriasis: medicinal chemistry insights	8
Phage display technology and its impact in the discovery of novel protein-based drugs	8
Preclinical in vitro models of HNSCC and their role in drug discovery - an emphasis on the cancer microenvironment and microbiota	8
Tackling the issue of confined chemical space with AI-based de novo drug design and molecular optimization	8
The potential of academic drug discovery: successes and challenges	8
Innovative strategies for the discovery of new drugs against androgenetic alopecia	8
The importance of preclinical models for cholangiocarcinoma drug discovery	8
What are the challenges involved in the strategies for future antibody-drug conjugate discovery and development for oncology?	8
On-demand modular assembly for expedited PROTAC development	8
Targeting the adrenomedullin-2 receptor for the discovery and development of novel anti-cancer agents	8
New models for cancer cachexia and their application to drug discovery	8
Animal models of systemic lupus erythematosus and their applications in drug discovery	8
Bridging the gap between target-based and phenotypic-based drug discovery	7
Drugs targeting the particle for arrangement of quaternary structure (PAQosome) and protein complex assembly	7
Development of environmentally biodegradable drugs: what are the key challenges?	7
Generative AI and digital twins: shaping a paradigm shift from precision to truly personalized medicine	7
What are the considerations when selecting a model for influenza drug discovery?	7
Novel strategies for targeting the thioredoxin system for cancer therapy	7
Application of transporter assays for drug discovery and development: an update of the literature	7
Applications of graphene-based nanomaterials in drug design: The good, the bad and the ugly	7
Applications of machine learning in microbial natural product drug discovery	7
Advances in cholera toxin inhibitor design: insights from molecular modelling	7
Lessons learned from the preclinical discovery and development of sarilumab for the treatment of rheumatoid arthritis	7
PROTAC antibiotics: the time is now	7
Successfully navigating the valley of death: the importance of accelerators to support academic drug discovery and development	7
Radiosensitivity of rhesus nonhuman primates: consideration of sex, supportive care, body weight, and age at time of exposure	7
Understanding circadian dynamics: current progress and future directions for chronobiology in drug discovery	7
The latest guidance on the simultaneous design of virtually active and non-hemolytic peptides	7
Discovery of novel inhibitory peptides on matrix metalloproteinases and elastase for skin antiaging using batch molecular docking strategy	7
Machine learning-based prediction of drug approvals using molecular, physicochemical, clinical trial, and patent-related features	7
Targeting the cytoskeleton and extracellular matrix in cardiovascular disease drug discovery	6
The importance of sulfur-containing motifs in drug design and discovery	6
An overview of the preclinical discovery and development of trastuzumab deruxtecan: a novel gastric cancer therapeutic	6
Making the most effective use of available computational methods for drug repositioning	6
Promising animal models for amyotrophic lateral sclerosis drug discovery: a comprehensive update	6
Computer-aided drug discovery strategies for novel therapeutics for prostate cancer leveraging next-generation sequencing data	6
The 1,2,3-triazole ‘all-in-one’ ring system in drug discovery: a good bioisostere, a good pharmacophore, a good linker, and a versatile synthetic tool	6
Advances in luminescence-based technologies for drug discovery	6
Evaluating physiochemical properties of FDA-approved orally administered drugs	6
The biological role of charge distribution in linear antimicrobial peptides	6
In-silico guided identification and in-vitro studies of potential FFAR4 agonists for type 2 diabetes mellitus therapy	6
Novel targets and inhibitors of the Mycobacterium tuberculosis cytochrome bd oxidase to foster anti-tuberculosis drug discovery	6
Design of novel therapeutics targeting the glucose-dependent insulinotropic polypeptide receptor (GIPR) to aid weight loss	6
Acute radiation syndrome drug discovery using organ-on-chip platforms	6
Emerging three-dimensional neuronal culture assays for neurotherapeutics drug discovery	6
Hydrophobic tagging of small molecules: an overview of the literature and future outlook	6
Leveraging nitrogen occurrence in approved drugs to identify structural patterns	6
High-throughput and computational techniques for aptamer design	6
In silico trials in ocular drug development: a new frontier in ophthalmology	6
Practical progress towards the development of recombinant antivenoms for snakebite envenoming	6
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions	6
How can artificial intelligence be utilized for de novo drug design against COVID-19 (SARS-CoV-2)?	6