Expert Opinion on Drug Discovery

Article	Citations
Lessons learned from phenotypic drug discovery efforts	184
Reality check: lipid-oligonucleotide conjugates for therapeutic applications	138
The root cause: why do so many drugs fail to translate from bench to bedside?	104
Scaffold hopping approaches for dual-target antitumor drug discovery: opportunities and challenges	83
Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery	62
What is the plausibility that all drugs will be designed by computers by the end of the decade?	54
Advances in ion channel high throughput screening: where are we in 2023?	53
Discovery of novel cathepsin K inhibitors for osteoporosis treatment using a deep learning-based strategy	52
γ-Secretase: once and future drug target for Alzheimer’s disease	45
Strategies for targeting RNA with small molecule drugs	44
Advances in the discovery of drugs that treat pulmonary arterial hypertension	43
Methods in marine natural product drug discovery: what’s new?	42
Tools and techniques for the discovery of therapeutic aptamers: recent advances	39
Bisquinoline as a promising scaffold in anti-infective drug discovery: the current state of the art and future prospects	38
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	37
Designing drugs against leishmaniasis: is targeting the sterol biosynthesis pathway the answer?	36
A comprehensive update on the use of molecular topology applications for anti-infective drug discovery	36
Phenotypic screening for new heart failure therapeutics: scalable animal modeling in zebrafish	35
Understanding the impact of binding free energy and kinetics calculations in modern drug discovery	35
Novel insights into structure–activity relationships of kynurenine 3-monooxygenase inhibitors (KMOis) with emphasis on chemical space, activity landscape exploration	34
C. elegans : a prominent platform for modeling and drug screening in neurological disorders	32
A cautionary tale of paradox and false positives in cannabidiol research	32
The impact of antisense oligonucleotide (ASO) therapeutics on the future of rare disease drug discovery	32
The rules often neglected in current medicinal chemistry	31
The potential of microfluidic platforms for neuron differentiation and pain modeling in novel drug discovery	31

Water in drug design: pitfalls and good practices	30
Calcium channel blockers’ contribution to overcoming Current drug discovery challenges in Alzheimer’s disease	30
Molecular hybridization: a powerful tool for multitarget drug discovery	29
Acoustic ejection mass spectrometry: fundamentals and applications in high-throughput drug discovery	29
An update on knowledge graphs and their current and potential applications in drug discovery	29
Virtual screening: hope, hype, and the fine line in between	29
Novel hydrogels: are they poised to transform 3D cell-based assay systems in early drug discovery?	28
Current challenges and future perspectives of drug discovery in China	28
Recent applications of positron emission tomographic (PET) imaging in psychiatric drug discovery	27
Correction	27
The discovery and development of RNA-based therapies for treatment of HIV-1 infection	27
Inhibitors of the PLK1 polo-box domain: drug design strategies and therapeutic opportunities in cancer	26
Innovative strategies for the discovery of new drugs against alopecia areata: taking aim at the immune system	26
Identifying novel drugs with new modes of action for neglected tropical fungal skin diseases (fungal skinNTDs) using an Open Source Drug discovery approach	26
The application of pancreatic cancer organoids for novel drug discovery	25
Animal models of chronic obstructive pulmonary disease and their role in drug discovery and development: a critical review	25
Animal models of lean metabolic dysfunction-associated steatotic liver disease (MASLD): bridging pathogenesis and novel drug discovery	24
Drug design strategies for the treatment azole-resistant candidiasis	24
Revisiting experimental models of erectile dysfunction and their value in drug discovery and development	24
Lessons learned from the discovery and development of the sesquiterpene lactones in cancer therapy and prevention	24
What are the challenges with multi-targeted drug design for complex diseases?	23
An overview of the preclinical discovery and development of tezepelumab for the treatment of asthma	23
High performance-oriented computer aided drug design approaches in the exascale era	22
Targeted Degradation of Structured RNAs via Ribonuclease-Targeting Chimeras (RiboTacs)	22
PTPN22: structure, function, and developments in inhibitor discovery with applications for immunotherapy	22
Mapping strategies towards improved external validity in preclinical translational research	21
Designing multi-target drugs for the treatment of major depressive disorder	21
The human NTG model of migraine in drug discovery and development	21
Advances in the design, discovery, and optimization of aurora kinase inhibitors as anticancer agents	21
An overview on small molecules acting as broad-spectrum agents for yellow fever infection	20
Metabolomics in antimicrobial drug discovery	20
Advances in the discovery of new chemotypes through ultra-large library docking	20
Unmasking allosteric-binding sites: novel targets for GPCR drug discovery	20
Advances in structure-activity relationships of HDAC inhibitors as HIV latency-reversing agents	20
A comprehensive update on the application of high-throughput fluorescence imaging for novel drug discovery	20
Latest developments in engineered skeletal muscle tissues for drug discovery and development	19
In silico drug design strategies for discovering novel tuberculosis therapeutics	19
Data processing for high-throughput mass spectrometry in drug discovery	19
Novel avenues for identification of new antifungal drugs and current challenges	19
How do drug discovery scientists address the unmet need of long COVID syndrome therapeutics and what more can be done?	19
Avenues for antifungal drug discovery and development: where to now?	19
Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery	19
The preclinical discovery and development of zanubrutinib for the treatment of chronic lymphocytic leukemia	18
The latest advances in high content screening in microfluidic devices	18
Innovative drug discovery strategies in epilepsy: integrating next-generation syndrome-specific mouse models to address pharmacoresistance and epileptogenesis	18
The integration of AI in fragment-based lead discovery and medicinal chemistry – an interview with professor György M Keserű	18
The role of rodent behavioral models of schizophrenia in the ongoing search for novel antipsychotics	18
Advancing AI-driven drug discovery: an interview with Professor Alan Talevi	18
From algorithms to systems: integrating computation into drug discovery	18
What is the future of click chemistry in drug discovery and development?	17

Efflux in Gram-negative bacteria: what are the latest opportunities for drug discovery?	17
The preclinical discovery and clinical development of ciltacabtagene autoleucel (Cilta-cel) for the treatment of multiple myeloma	17
Artificial intelligence for small molecule anticancer drug discovery	16
Investigating novel pharmacological strategies for treatment-resistant depression: focus on new mechanisms and approaches	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	16
Molecular glue degraders: exciting opportunities for novel drug discovery	16
Lessons learned from the failure of solanezumab as a prospective treatment strategy for Alzheimer’s disease	16
The impact of CD3 affinity-attenuation on T cell engaging bispecific antibodies: is it really that simple?	16
Preclinical models of insomnia: advances, limitations, and future directions for drug discovery	16
Current views on in vivo models for breast cancer research and related drug development	15
Long non-coding RNA-targeting therapeutics: discovery and development update	15
3D bioprinting for organ and organoid models and disease modeling	15
Library size in virtual screening: is it truly a number’s game?	15
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	15
Understanding the role of cGAS-STING signaling in ischemic stroke: a new avenue for drug discovery	15
Strategies for the drug discovery and development of taxane anticancer therapeutics	14
Have spirocyclic scaffolds been properly utilized in recent drug discovery efforts?	14
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern	14
Validation guidelines for drug-target prediction methods	14
Targeting guanine nucleotide exchange factors for novel cancer drug discovery	14
Lessons learnt from machine learning in early stages of drug discovery	14
Using automated patch clamp electrophysiology platforms in ion channel drug discovery: an industry perspective	14
Linkers in fragment-based drug design: an overview of the literature	13
Leveraging molecular dynamics simulations to study psychedelics and their receptors in future drug development	13
Role of computational and structural biology in the development of small-molecule modulators of the spliceosome	13
Understanding the structure of measles virus and its implications for novel drug discovery	13
Animal models of Kabuki syndrome and their applicability to novel drug discovery	13
Challenges with the discovery of RNA-based therapeutics for flaviviruses	13
Perspectives on the success of plasma lipidomics in cardiovascular drug discovery and future challenges	13
Advances in determining new treatments for hepatitis B infection by utilizing existing and novel biomarkers	13
Open resources for chemical probes and their implications for future drug discovery	13
Fragment-based approaches to discover ligands for tumor-specific E3 ligases	13
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	13
Synthetic oxetanes in drug discovery: where are we in 2025?	13
Challenges faced in developing an ideal chronic wound model	12
Approaches for the discovery of cinnamic acid derivatives with anticancer potential	12
Advancing obesity treatments through innovations in the design and manufacturing of therapeutic peptides	12
Another string to your bow: machine learning prediction of the pharmacokinetic properties of small molecules	12
Recent advances in cellular models for discovering prion disease therapeutics	12
Advances in the design and discovery of next-generation janus kinase-2 (JAK2) inhibitors for the treatment of myeloproliferative neoplasms	12
Structural and functional annotation of solute carrier transporters: implication for drug discovery	12
In-silico epitope-based vaccines design: progress, challenges and the road ahead	12
The premise of capsid assembly modulators towards eliminating HBV persistence	12
Approaches for development of LAG-3 inhibitors and the promise they hold as anticancer agents	12
Drug discovery and development for fibromyalgia using practical biomarkers throughout the process from relevant animal models to patients	11
Industrializing AI-powered drug discovery: lessons learned from the Patrimony computing platform	11
Therapeutic aptamers in drug discovery: future elements of the pharmaceutical arsenal?	11
The preclinical discovery and clinical evaluation of tirzepatide for the treatment of type 2 diabetes	11
Deep learning in stroke therapeutics: drug repurposing and beyond	11
15 Years of molecular simulation of drug-binding kinetics	11
Stroke genetics and how it Informs novel drug discovery	11
Advances in the design and development of chemical modulators of the voltage-gated potassium channels K V 7.4 and K V 7.5	11
Cutting-edge design approaches for steroidal aromatase inhibitors: new horizons for hormone-dependent cancer	11
Where lies the future of Ayurveda-inspired drug discovery?	11
Animal models of psoriasis for novel drug discovery: a literature update	10
High throughput and targeted screens for prepilin peptidase inhibitors do not identify common inhibitors of eukaryotic gamma-secretase	10
A meditation on accelerating the development of small molecule medicines targeting RNA	10
Understanding drug-target residence time and the implications on drug discovery	10
Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?	10
Virtual screening and zebrafish models in tandem, for drug discovery and development	10
Embracing the changes and challenges with modern early drug discovery	10
How can we improve the measurement of receptor signaling bias?	10
Anti-trypanosomatid structure-based drug design – lessons learned from targeting the folate pathway	10
Maximizing the integration of virtual and experimental screening in hit discovery	10
Developing our knowledge of the quinolone scaffold and its value to anticancer drug design	10
Current advances in the use of bioluminescence assays for drug discovery: an update of the last ten years	10
Combining cutting edge computational and experimental methods for targeting KRAS mutations in non-small cell lung cancer	10
Quantum algorithms for ligand design in drug discovery	10
New horizons for obsessive-compulsive disorder drug discovery: is targeting glutamate receptors the answer?	10
Artificial intelligence in drug design: why a ‘one-size-fits-all’ approach remains out of reach	10
Integrated in silico and in vitro screening approaches for the discovery of small-molecule inhibitors of β	10
What are the challenges involved in the strategies for future antibody-drug conjugate discovery and development for oncology?	9
Promiscuity in drug discovery on the verge of the structural revolution: recent advances and future chances	9
Lessons learnt from broad-spectrum coronavirus antiviral drug discovery	9
The promise of human bone marrow organoids for drug discovery and testing in myeloid and lymphoid cancers	9
Successfully navigating the valley of death: the importance of accelerators to support academic drug discovery and development	9
New drug discovery strategies for the treatment of benznidazole-resistance in Trypanosoma cruzi , the causative agent of Chagas disease	9
Targeting the adrenomedullin-2 receptor for the discovery and development of novel anti-cancer agents	9
Using biophysical techniques to enhance early-stage drug discovery: the impact and challenges	9

Small-molecule inhibitors in psoriasis: medicinal chemistry insights	9
Advancing target validation with PROTAC technology	9
On-demand modular assembly for expedited PROTAC development	9
Innovative strategies for the discovery of new drugs against androgenetic alopecia	9
Native mass spectrometry for proximity-inducing compounds: a new opportunity for studying chemical-induced protein modulation	9
How to address the complexity of multi-targeted drug discovery for Alzheimer’s disease?	9
The importance of preclinical models for cholangiocarcinoma drug discovery	9
Cutting-edge animal models for radiation combined injury drug development	9
Momelotinib – a tale of trials, tribulations, transfusion independence, and triumph	9
Utilization of fluorinated α-amino acids in small molecule drug design	9
Biocatalysis for the asymmetric synthesis of Active Pharmaceutical Ingredients (APIs): this time is for real	9
The potential of academic drug discovery: successes and challenges	9
Advances in click chemistry for drug discovery and development	9
Nonhuman primates as valuable models for mpox drug and vaccine discovery	9
Phage display technology and its impact in the discovery of novel protein-based drugs	9
Preclinical in vitro models of HNSCC and their role in drug discovery - an emphasis on the cancer microenvironment and microbiota	8
Lessons learned from the preclinical discovery and development of sarilumab for the treatment of rheumatoid arthritis	8
Artificial intelligence to predict inhibitors of drug-metabolizing enzymes and transporters for safer drug design	8
Radiosensitivity of rhesus nonhuman primates: consideration of sex, supportive care, body weight, and age at time of exposure	8
Application of transporter assays for drug discovery and development: an update of the literature	8
Applications of graphene-based nanomaterials in drug design: The good, the bad and the ugly	8
What are the considerations when selecting a model for influenza drug discovery?	8
Development of environmentally biodegradable drugs: what are the key challenges?	8
Approaches for targeting the mycobactin biosynthesis pathway for novel anti-tubercular drug discovery: where we stand	8
Bridging the gap between target-based and phenotypic-based drug discovery	8
Machine learning-based prediction of drug approvals using molecular, physicochemical, clinical trial, and patent-related features	8
New models for cancer cachexia and their application to drug discovery	8
Understanding circadian dynamics: current progress and future directions for chronobiology in drug discovery	8
The latest guidance on the simultaneous design of virtually active and non-hemolytic peptides	8
PROTAC antibiotics: the time is now	8
Tackling the issue of confined chemical space with AI-based de novo drug design and molecular optimization	8
Applications of machine learning in microbial natural product drug discovery	8
Acute radiation syndrome drug discovery using organ-on-chip platforms	7
Discovery of novel inhibitory peptides on matrix metalloproteinases and elastase for skin antiaging using batch molecular docking strategy	7
In silico trials in ocular drug development: a new frontier in ophthalmology	7
Making the most effective use of available computational methods for drug repositioning	7
Vaccines on demand, part II: future reality	7
Computer-aided drug discovery strategies for novel therapeutics for prostate cancer leveraging next-generation sequencing data	7
Design of novel therapeutics targeting the glucose-dependent insulinotropic polypeptide receptor (GIPR) to aid weight loss	7
How can artificial intelligence be utilized for de novo drug design against COVID-19 (SARS-CoV-2)?	7
High-throughput and computational techniques for aptamer design	7
Advances in cholera toxin inhibitor design: insights from molecular modelling	7
Evaluating physiochemical properties of FDA-approved orally administered drugs	7
Generative AI and digital twins: shaping a paradigm shift from precision to truly personalized medicine	7
The continuing importance of chemical intuition for the medicinal chemist in the era of Artificial Intelligence	7
In-silico guided identification and in-vitro studies of potential FFAR4 agonists for type 2 diabetes mellitus therapy	7
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions	7
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	7
Hydrophobic tagging of small molecules: an overview of the literature and future outlook	7
Drugs targeting the particle for arrangement of quaternary structure (PAQosome) and protein complex assembly	7
Leveraging nitrogen occurrence in approved drugs to identify structural patterns	7
The biological role of charge distribution in linear antimicrobial peptides	7
Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors	7
Advances in luminescence-based technologies for drug discovery	7
Practical progress towards the development of recombinant antivenoms for snakebite envenoming	7
Finding a needle in the haystack: ADME and pharmacokinetics/pharmacodynamics characterization and optimization towards orally available bifunctional protein degraders	6
Drug repurposing in amyotrophic lateral sclerosis (ALS)	6
Prudent tactics to sail the boat of PARP inhibitors as therapeutics for diverse malignancies	6
The discovery and design of novel HIV-1 capsid modulators and future perspectives	6
Realising the full potential of biocides in the fight against antimicrobial resistance	6
The application of WaterMap-guided structure-based virtual screening in novel drug discovery	6
An introduction to GitHub and its significance for AI-driven drug discovery	6
Promising animal models for amyotrophic lateral sclerosis drug discovery: a comprehensive update	6
Recent advances in measurement of metabolic clearance, metabolite profile and reaction phenotyping of low clearance compounds	6
Opportunities and challenges in new HIV therapeutic discovery: what is the next step?	6
Advances in the approaches used to repurpose drugs for neuroblastoma	6
Identification of the abnormalities in astrocytic functions as potential drug targets for neurodegenerative disease	6
Novel targets and inhibitors of the Mycobacterium tuberculosis cytochrome bd oxidase to foster anti-tuberculosis drug discovery	6
Novel drug discovery strategies for chronic obstructive pulmonary disease: the latest developments	6
Inhibitors and PROTACs of CDK2: challenges and opportunities	6
The current progress in the use of boron as a platform for novel antiviral drug design	6
Omega-3 polyunsaturated fatty acid derived lipid mediators: a comprehensive update on their application in anti-cancer drug discovery	6