Expert Opinion on Drug Discovery

Article	Citations
Lessons learned from phenotypic drug discovery efforts	207
Strategies for targeting RNA with small molecule drugs	165
Scaffold hopping approaches for dual-target antitumor drug discovery: opportunities and challenges	120
Reality check: lipid-oligonucleotide conjugates for therapeutic applications	96
Advances in the discovery of drugs that treat pulmonary arterial hypertension	76
Advances in ion channel high throughput screening: where are we in 2023?	62
γ-Secretase: once and future drug target for Alzheimer’s disease	60
Discovery of novel cathepsin K inhibitors for osteoporosis treatment using a deep learning-based strategy	55
The root cause: why do so many drugs fail to translate from bench to bedside?	49
What is the plausibility that all drugs will be designed by computers by the end of the decade?	48
Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery	47
Bisquinoline as a promising scaffold in anti-infective drug discovery: the current state of the art and future prospects	42
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	40
Understanding the impact of binding free energy and kinetics calculations in modern drug discovery	39
Tools and techniques for the discovery of therapeutic aptamers: recent advances	39
Methods in marine natural product drug discovery: what’s new?	39
A comprehensive update on the use of molecular topology applications for anti-infective drug discovery	39
Designing drugs against leishmaniasis: is targeting the sterol biosynthesis pathway the answer?	38
Water in drug design: pitfalls and good practices	37
An update on knowledge graphs and their current and potential applications in drug discovery	37
The rules often neglected in current medicinal chemistry	37
Phenotypic screening for new heart failure therapeutics: scalable animal modeling in zebrafish	36
The potential of microfluidic platforms for neuron differentiation and pain modeling in novel drug discovery	36
Novel insights into structure–activity relationships of kynurenine 3-monooxygenase inhibitors (KMOis) with emphasis on chemical space, activity landscape exploration	35
A cautionary tale of paradox and false positives in cannabidiol research	35

Molecular hybridization: a powerful tool for multitarget drug discovery	34
Calcium channel blockers’ contribution to overcoming Current drug discovery challenges in Alzheimer’s disease	34
The impact of antisense oligonucleotide (ASO) therapeutics on the future of rare disease drug discovery	33
C. elegans : a prominent platform for modeling and drug screening in neurological disorders	33
Current challenges and future perspectives of drug discovery in China	32
Virtual screening: hope, hype, and the fine line in between	32
Correction	31
Novel hydrogels: are they poised to transform 3D cell-based assay systems in early drug discovery?	31
Recent applications of positron emission tomographic (PET) imaging in psychiatric drug discovery	30
Lessons learned from the discovery and development of the sesquiterpene lactones in cancer therapy and prevention	29
The application of pancreatic cancer organoids for novel drug discovery	29
Revisiting experimental models of erectile dysfunction and their value in drug discovery and development	28
Trustworthy and explainable AI for drug discovery	27
The discovery and development of RNA-based therapies for treatment of HIV-1 infection	27
Moving forward with molecular skeleton editing (MSE) for new drug discovery: where to next?	26
Animal models of lean metabolic dysfunction-associated steatotic liver disease (MASLD): bridging pathogenesis and novel drug discovery	26
Innovative strategies for the discovery of new drugs against alopecia areata: taking aim at the immune system	26
An overview of the preclinical discovery and development of tezepelumab for the treatment of asthma	25
High-throughput screening assays for novel antibacterial identification: current advances and future prospects	25
Advances in the design, discovery, and optimization of aurora kinase inhibitors as anticancer agents	23
Animal models of chronic obstructive pulmonary disease and their role in drug discovery and development: a critical review	23
Designing multi-target drugs for the treatment of major depressive disorder	23
Inhibitors of the PLK1 polo-box domain: drug design strategies and therapeutic opportunities in cancer	23
Targeted Degradation of Structured RNAs via Ribonuclease-Targeting Chimeras (RiboTacs)	22
Building tomorrow’s medicines: how robotic synthesis is actualizing AI’s drug discovery promise	22
Advances in the discovery of new chemotypes through ultra-large library docking	22
A comprehensive update on the application of high-throughput fluorescence imaging for novel drug discovery	22
Metabolomics in antimicrobial drug discovery	22
High performance-oriented computer aided drug design approaches in the exascale era	22
The human NTG model of migraine in drug discovery and development	22
Mapping strategies towards improved external validity in preclinical translational research	21
How do drug discovery scientists address the unmet need of long COVID syndrome therapeutics and what more can be done?	21
Data processing for high-throughput mass spectrometry in drug discovery	21
Latest developments in engineered skeletal muscle tissues for drug discovery and development	21
Advances in structure-activity relationships of HDAC inhibitors as HIV latency-reversing agents	20
Radiolysis in drug discovery: molecular modification, repurposing, and mechanistic insights	20
In silico drug design strategies for discovering novel tuberculosis therapeutics	20
The preclinical discovery and development of zanubrutinib for the treatment of chronic lymphocytic leukemia	19
From algorithms to systems: integrating computation into drug discovery	19
Innovative drug discovery strategies in epilepsy: integrating next-generation syndrome-specific mouse models to address pharmacoresistance and epileptogenesis	19
Advancing AI-driven drug discovery: an interview with Professor Alan Talevi	19
The preclinical discovery and clinical development of ciltacabtagene autoleucel (Cilta-cel) for the treatment of multiple myeloma	19
Lessons learned from the failure of solanezumab as a prospective treatment strategy for Alzheimer’s disease	19
The latest advances in high content screening in microfluidic devices	19
What is the future of click chemistry in drug discovery and development?	19
The role of rodent behavioral models of schizophrenia in the ongoing search for novel antipsychotics	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 integration of AI in fragment-based lead discovery and medicinal chemistry – an interview with professor György M Keserű	19
The impact of CD3 affinity-attenuation on T cell engaging bispecific antibodies: is it really that simple?	18
Artificial intelligence for small molecule anticancer drug discovery	18

Efflux in Gram-negative bacteria: what are the latest opportunities for drug discovery?	18
Recent animal models of bladder cancer and their application in drug discovery: an update of the literature	18
The problem of antimalarial resistance and its implications for drug discovery	18
Investigating novel pharmacological strategies for treatment-resistant depression: focus on new mechanisms and approaches	17
Long non-coding RNA-targeting therapeutics: discovery and development update	17
Library size in virtual screening: is it truly a number’s game?	17
Current views on in vivo models for breast cancer research and related drug development	17
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	17
Preclinical models of insomnia: advances, limitations, and future directions for drug discovery	17
3D bioprinting for organ and organoid models and disease modeling	17
Molecular glue degraders: exciting opportunities for novel drug discovery	16
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern	16
Validation guidelines for drug-target prediction methods	16
Understanding the role of cGAS-STING signaling in ischemic stroke: a new avenue for drug discovery	16
Strategies for the drug discovery and development of taxane anticancer therapeutics	16
Have spirocyclic scaffolds been properly utilized in recent drug discovery efforts?	16
Fragment-based approaches to discover ligands for tumor-specific E3 ligases	15
Perspectives on the success of plasma lipidomics in cardiovascular drug discovery and future challenges	15
Open resources for chemical probes and their implications for future drug discovery	15
Using automated patch clamp electrophysiology platforms in ion channel drug discovery: an industry perspective	15
Animal models of Kabuki syndrome and their applicability to novel drug discovery	15
Synthetic oxetanes in drug discovery: where are we in 2025?	14
Advancing polypharmacology-based drug discovery using deep generative models	14
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	14
Leveraging molecular dynamics simulations to study psychedelics and their receptors in future drug development	14
Linkers in fragment-based drug design: an overview of the literature	14
Challenges with the discovery of RNA-based therapeutics for flaviviruses	14
Understanding the structure of measles virus and its implications for novel drug discovery	14
Lessons learnt from machine learning in early stages of drug discovery	14
Targeting guanine nucleotide exchange factors for novel cancer drug discovery	14
Approaches for development of LAG-3 inhibitors and the promise they hold as anticancer agents	14
The premise of capsid assembly modulators towards eliminating HBV persistence	14
Advances in the design and discovery of next-generation janus kinase-2 (JAK2) inhibitors for the treatment of myeloproliferative neoplasms	13
Another string to your bow: machine learning prediction of the pharmacokinetic properties of small molecules	13
Approaches for the discovery of cinnamic acid derivatives with anticancer potential	13
In-silico epitope-based vaccines design: progress, challenges and the road ahead	13
Recent advances in cellular models for discovering prion disease therapeutics	13
Role of computational and structural biology in the development of small-molecule modulators of the spliceosome	13
Structural and functional annotation of solute carrier transporters: implication for drug discovery	13
Advances in determining new treatments for hepatitis B infection by utilizing existing and novel biomarkers	13
Advancing obesity treatments through innovations in the design and manufacturing of therapeutic peptides	13
Combining cutting edge computational and experimental methods for targeting KRAS mutations in non-small cell lung cancer	12
Cutting-edge design approaches for steroidal aromatase inhibitors: new horizons for hormone-dependent cancer	12
Advances in the design and development of chemical modulators of the voltage-gated potassium channels K V 7.4 and K V 7.5	12
Deep learning in stroke therapeutics: drug repurposing and beyond	12
Challenges faced in developing an ideal chronic wound model	12
The preclinical discovery and clinical evaluation of tirzepatide for the treatment of type 2 diabetes	12
Current advances in the use of bioluminescence assays for drug discovery: an update of the last ten years	12
Embracing the changes and challenges with modern early drug discovery	12
Drug discovery and development for fibromyalgia using practical biomarkers throughout the process from relevant animal models to patients	12
Stroke genetics and how it Informs novel drug discovery	12
15 Years of molecular simulation of drug-binding kinetics	12
Where lies the future of Ayurveda-inspired drug discovery?	12
Animal models of psoriasis for novel drug discovery: a literature update	11
Anti-trypanosomatid structure-based drug design – lessons learned from targeting the folate pathway	11
New horizons for obsessive-compulsive disorder drug discovery: is targeting glutamate receptors the answer?	11
Promiscuity in drug discovery on the verge of the structural revolution: recent advances and future chances	11
Understanding drug-target residence time and the implications on drug discovery	11
High throughput and targeted screens for prepilin peptidase inhibitors do not identify common inhibitors of eukaryotic gamma-secretase	11
Quantum algorithms for ligand design in drug discovery	11
Virtual screening and zebrafish models in tandem, for drug discovery and development	11
Developing our knowledge of the quinolone scaffold and its value to anticancer drug design	11
Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?	11
How can we improve the measurement of receptor signaling bias?	11
Integrated in silico and in vitro screening approaches for the discovery of small-molecule inhibitors of β	11
Lessons learnt from broad-spectrum coronavirus antiviral drug discovery	11
Advancing target validation with PROTAC technology	11
Biocatalysis for the asymmetric synthesis of Active Pharmaceutical Ingredients (APIs): this time is for real	11
Therapeutic aptamers in drug discovery: future elements of the pharmaceutical arsenal?	11
Utilization of fluorinated α-amino acids in small molecule drug design	10
Small-molecule inhibitors in psoriasis: medicinal chemistry insights	10
On-demand modular assembly for expedited PROTAC development	10
Momelotinib – a tale of trials, tribulations, transfusion independence, and triumph	10
The promise of human bone marrow organoids for drug discovery and testing in myeloid and lymphoid cancers	10
Artificial intelligence in drug design: why a ‘one-size-fits-all’ approach remains out of reach	10
What are the challenges involved in the strategies for future antibody-drug conjugate discovery and development for oncology?	10
The potential of academic drug discovery: successes and challenges	10
Innovative strategies for the discovery of new drugs against androgenetic alopecia	10
Nonhuman primates as valuable models for mpox drug and vaccine discovery	10
New drug discovery strategies for the treatment of benznidazole-resistance in Trypanosoma cruzi , the causative agent of Chagas disease	10

Are patient-derived models of amyotrophic lateral sclerosis a game changer for novel drug discovery?	10
Why next-generation mechanistic models will transform drug discovery: integrating efficacy and safety	10
Native mass spectrometry for proximity-inducing compounds: a new opportunity for studying chemical-induced protein modulation	10
The importance of preclinical models for cholangiocarcinoma drug discovery	10
How to address the complexity of multi-targeted drug discovery for Alzheimer’s disease?	9
Preclinical in vitro models of HNSCC and their role in drug discovery - an emphasis on the cancer microenvironment and microbiota	9
Targeting ferroptosis in lung cancer: emerging strategies and drug discovery opportunities	9
Successfully navigating the valley of death: the importance of accelerators to support academic drug discovery and development	9
Applications of graphene-based nanomaterials in drug design: The good, the bad and the ugly	9
Tackling the issue of confined chemical space with AI-based de novo drug design and molecular optimization	9
Cutting-edge animal models for radiation combined injury drug development	9
Machine learning-based prediction of drug approvals using molecular, physicochemical, clinical trial, and patent-related features	9
Radiosensitivity of rhesus nonhuman primates: consideration of sex, supportive care, body weight, and age at time of exposure	9
Applications of machine learning in microbial natural product drug discovery	9
Artificial intelligence to predict inhibitors of drug-metabolizing enzymes and transporters for safer drug design	9
Bridging the gap between target-based and phenotypic-based drug discovery	9
Advances in click chemistry for drug discovery and development	9
Phage display technology and its impact in the discovery of novel protein-based drugs	9
Preclinical discovery and clinical development of glofitamab in relapsed/ refractory large B-cell lymphomas	9
Application of transporter assays for drug discovery and development: an update of the literature	9
PROTAC antibiotics: the time is now	9
New models for cancer cachexia and their application to drug discovery	9
Can Artificial intelligence meaningfully shorten drug discovery timelines? Current evidence, roadblocks and future directions	9
Using biophysical techniques to enhance early-stage drug discovery: the impact and challenges	9
Drugs targeting the particle for arrangement of quaternary structure (PAQosome) and protein complex assembly	8
Advances in cholera toxin inhibitor design: insights from molecular modelling	8
Understanding circadian dynamics: current progress and future directions for chronobiology in drug discovery	8
High-throughput and computational techniques for aptamer design	8
What are the considerations when selecting a model for influenza drug discovery?	8
Generative AI and digital twins: shaping a paradigm shift from precision to truly personalized medicine	8
Hydrophobic tagging of small molecules: an overview of the literature and future outlook	8
Evaluating physiochemical properties of FDA-approved orally administered drugs	8
Making the most effective use of available computational methods for drug repositioning	8
Leveraging nitrogen occurrence in approved drugs to identify structural patterns	8
Development of environmentally biodegradable drugs: what are the key challenges?	8
The latest guidance on the simultaneous design of virtually active and non-hemolytic peptides	8
The design of multi-target ligands and their role in schizophrenia therapy: an update	8
Discovery of novel inhibitory peptides on matrix metalloproteinases and elastase for skin antiaging using batch molecular docking strategy	8
In silico trials in ocular drug development: a new frontier in ophthalmology	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
Computer-aided drug discovery strategies for novel therapeutics for prostate cancer leveraging next-generation sequencing data	7
The continuing importance of chemical intuition for the medicinal chemist in the era of Artificial Intelligence	7
Novel drug discovery strategies for chronic obstructive pulmonary disease: the latest developments	7
Advances in luminescence-based technologies for drug discovery	7
How can artificial intelligence be utilized for de novo drug design against COVID-19 (SARS-CoV-2)?	7
The application of fluorinated α-amino acids to drug discovery techniques	7
Design of novel therapeutics targeting the glucose-dependent insulinotropic polypeptide receptor (GIPR) to aid weight loss	7
Vaccines on demand, part II: future reality	7
The biological role of charge distribution in linear antimicrobial peptides	7
Practical progress towards the development of recombinant antivenoms for snakebite envenoming	7
In-silico guided identification and in-vitro studies of potential FFAR4 agonists for type 2 diabetes mellitus therapy	7
An introduction to GitHub and its significance for AI-driven drug discovery	7
Novel targets and inhibitors of the Mycobacterium tuberculosis cytochrome bd oxidase to foster anti-tuberculosis drug discovery	7
Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors	7
Finding a needle in the haystack: ADME and pharmacokinetics/pharmacodynamics characterization and optimization towards orally available bifunctional protein degraders	6
Recent advances in measurement of metabolic clearance, metabolite profile and reaction phenotyping of low clearance compounds	6
Realising the full potential of biocides in the fight against antimicrobial resistance	6
Epigenetic reactivation in Friedreich’s ataxia from benzamides to gene‑targeted chimeras	6
The application of WaterMap-guided structure-based virtual screening in novel drug discovery	6
Drug repurposing in amyotrophic lateral sclerosis (ALS)	6
Identification of the abnormalities in astrocytic functions as potential drug targets for neurodegenerative disease	6
Integrative computational approaches in the quest for novel Ebolavirus therapeutics	6
Opportunities and challenges in new HIV therapeutic discovery: what is the next step?	6
Inhibitors and PROTACs of CDK2: challenges and opportunities	6
Advances in cryo-electron microscopy (cryoEM) for structure-based drug discovery	6
The development of peptide- and oligonucleotide-based drugs to prevent the formation of abnormal tau in tauopathies	6
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions	6
The discovery and design of novel HIV-1 capsid modulators and future perspectives	6
Prudent tactics to sail the boat of PARP inhibitors as therapeutics for diverse malignancies	6
Omega-3 polyunsaturated fatty acid derived lipid mediators: a comprehensive update on their application in anti-cancer drug discovery	6
Advances in the approaches used to repurpose drugs for neuroblastoma	6
Promising animal models for amyotrophic lateral sclerosis drug discovery: a comprehensive update	6