Expert Opinion on Drug Discovery

Article	Citations
Artificial intelligence in drug discovery: recent advances and future perspectives	194
What is the current value of MM/PBSA and MM/GBSA methods in drug discovery?	117
The importance of sulfur-containing motifs in drug design and discovery	105
Artificial intelligence, machine learning, and drug repurposing in cancer	86
Artificial intelligence in early drug discovery enabling precision medicine	62
How do we address neglected sulfur pharmacophores in drug discovery?	61
Strategies for targeting undruggable targets	52
An overview of rational design of mRNA-based therapeutics and vaccines	50
How necessary are animal models for modern drug discovery?	50
Knowledge graphs and their applications in drug discovery	47
An update on the importance of plasma protein binding in drug discovery and development	43
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	40
Discovery of CFTR modulators for the treatment of cystic fibrosis	40
Assigning confidence to molecular property prediction	39
Applications of fluorine to the construction of bioisosteric elements for the purposes of novel drug discovery	39
Electrophilic warheads in covalent drug discovery: an overview	38
Have molecular hybrids delivered effective anti-cancer treatments and what should future drug discovery focus on?	35
Frontiers of metal-coordinating drug design	34
Critical assessment of AI in drug discovery	33
Glycyrrhetinic acid: a promising scaffold for the discovery of anticancer agents	33
Evolution of the drug-target residence time model	32
Generative artificial intelligence empowers digital twins in drug discovery and clinical trials	32
Retinoic acid-related orphan receptor gamma t (RORγt) inverse agonists/antagonists for the treatment of inflammatory diseases – where are we presently?	31
The latest automated docking technologies for novel drug discovery	30
Select animal models of colitis and their value in predicting clinical efficacy of biological therapies in ulcerative colitis	30

Multi-objective optimization methods in novel drug design	30
Advances in biocatalytic and chemoenzymatic synthesis of nucleoside analogues	29
Is drug repurposing really the future of drug discovery or is new innovation truly the way forward?	28
Future prospects for Antimicrobial peptide development: peptidomimetics and antimicrobial combinations	27
An overview of ProTide technology and its implications to drug discovery	27
Success stories of AI in drug discovery - where do things stand?	27
An update on the emerging approaches for histone deacetylase (HDAC) inhibitor drug discovery and future perspectives	26
Computational approaches for the design of modulators targeting protein-protein interactions	25
Recent advances in proteolytic stability for peptide, protein, and antibody drug discovery	24
The discovery and development of oncolytic viruses: are they the future of cancer immunotherapy?	24
The design and discovery of phospholipase A2 inhibitors for the treatment of inflammatory diseases	24
Approaches for the discovery of new cell-penetrating peptides	24
The machine learning life cycle and the cloud: implications for drug discovery	24
1,2,3,4-Tetrahydroisoquinoline (THIQ) as privileged scaffold for anticancer de novo drug design	23
Advances in venom peptide drug discovery: where are we at and where are we heading?	21
Advances in the discovery of novel agents for the treatment of glaucoma	21
Is PROTAC technology really a game changer for central nervous system drug discovery?	21
Can drug repurposing strategies be the solution to the COVID-19 crisis?	21
The identification of farnesoid X receptor modulators as treatment options for nonalcoholic fatty liver disease	20
Terpyridines as promising antitumor agents: an overview of their discovery and development	20
The design and discovery of topoisomerase I inhibitors as anticancer therapies	20
Metabolomics in antimicrobial drug discovery	20
Evolution of assay interference concepts in drug discovery	19
Inhibitors of the PLK1 polo-box domain: drug design strategies and therapeutic opportunities in cancer	19
Advances in mRNA-based drug discovery in cancer immunotherapy	19
Recent in vivo advances of spirocyclic scaffolds for drug discovery	18
Molecular hybridization: a powerful tool for multitarget drug discovery	18
Recent trends in the development of Toll-like receptor 7/8-targeting therapeutics	18
Using 3D in vitro cell culture models in anti-cancer drug discovery	18
Acoustic ejection mass spectrometry: fundamentals and applications in high-throughput drug discovery	18
What makes a good fragment in fragment-based drug discovery?	18
The discovery and development of transmembrane serine protease 2 (TMPRSS2) inhibitors as candidate drugs for the treatment of COVID-19	18
Boswellic acids: privileged structures to develop lead compounds for anticancer drug discovery	17
Drug development post COVID-19 pandemic: toward a better system to meet current and future global health challenges	17
The potential of natural sources for pancreatic lipase inhibitors: a solution of the obesity crisis?	17
Machine learning techniques applied to the drug design and discovery of new antivirals: a brief look over the past decade	17
The discovery and development of IP3 receptor modulators: an update	17
How can we improve peptide drug discovery? Learning from the past	16
Current strategies for the discovery and bioconjugation of smaller, targetable drug conjugates tailored for solid tumor therapy	16
Promising strategies for improving oral bioavailability of poor water-soluble drugs	16
The challenges of generalizability in artificial intelligence for ADME/Tox endpoint and activity prediction	16
Novel strategies for the development of hand, foot, and mouth disease vaccines and antiviral therapies	16
Approaches for targeting the mycobactin biosynthesis pathway for novel anti-tubercular drug discovery: where we stand	16
What are the challenges with multi-targeted drug design for complex diseases?	15
What are the current challenges for machine learning in drug discovery and repurposing?	15
Recent advances in quantitative structure–activity relationship models of antimalarial drugs	15
Advances in the discovery and development of melanoma drug therapies	15
A comprehensive update of siRNA delivery design strategies for targeted and effective gene silencing in gene therapy and other applications	15
Reinforcement learning for systems pharmacology-oriented and personalized drug design	15
An overview of the preclinical discovery and development of remdesivir for the treatment of coronavirus disease 2019 (COVID-19)	14

Advances in the discovery of new chemotypes through ultra-large library docking	14
Benzofuran as a promising scaffold for the synthesis of novel antimicrobial agents	14
Innovative screening models for the discovery of new schizophrenia drug therapies: an integrated approach	14
The emerging potential of interactive virtual reality in drug discovery	14
An overview of the preclinical discovery and development of bamlanivimab for the treatment of novel coronavirus infection (COVID-19): reasons for limited clinical use and lessons for the future	14
Antimicrobial peptides: A plausible approach for COVID-19 treatment	14
Drug design strategies that aim to improve the low solubility and poor bioavailability conundrum in quercetin derivatives	13
The piperazine scaffold for novel drug discovery efforts: the evidence to date	13
How can we improve the design of small molecules to target thioredoxin reductase for treating cancer?	13
Overcoming multidrug resistance through targeting ABC transporters: lessons for drug discovery	13
Approaches for enhancing the analysis of chemical space for drug discovery	13
Hidden allosteric sites and De-Novo drug design	13
Novel approaches to targeted protein degradation technologies in drug discovery	12
Using deep neural networks to explore chemical space	12
What have we learnt from past failures in Alzheimer’s disease drug discovery?	12
Drug discovery through the isolation of natural products from Burkholderia	12
Advances in nanotechnology-based platforms for survivin-targeted drug discovery	12
Identifying novel drugs with new modes of action for neglected tropical fungal skin diseases (fungal skinNTDs) using an Open Source Drug discovery approach	12
3D bioprinting for organ and organoid models and disease modeling	12
The prediction of protein–ligand unbinding for modern drug discovery	11
Challenges faced in developing an ideal chronic wound model	11
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	11
Accelerating Alzheimer’s disease drug discovery and development: what’s the way forward?	11
Preclinical discovery and development of adalimumab for the treatment of rheumatoid arthritis	11
Computational representations of protein–ligand interfaces for structure-based virtual screening	11
Development of a lower-sodium oxybate formulation for the treatment of patients with narcolepsy and idiopathic hypersomnia	11
The preclinical discovery and development of molnupiravir for the treatment of SARS-CoV-2 (COVID-19)	11
Advances in the design of combination therapies for the treatment of tuberculosis	11
Asymmetric organocatalysis in drug discovery and development for active pharmaceutical ingredients	11
Discovery of RNA-targeted small molecules through the merging of experimental and computational technologies	11
Deep learning tools to accelerate antibiotic discovery	10
The discovery and development of novel treatment strategies for filoviruses	10
Investigating the cell permeability of proteolysis-targeting chimeras (PROTACs)	10
Drug discovery strategies for novel leukotriene A4 hydrolase inhibitors	10
Harnessing the power of foot-and-mouth-disease virus for targeting integrin alpha-v beta-6 for the therapy of cancer	10
Novel targets and inhibitors of the Mycobacterium tuberculosis cytochrome bd oxidase to foster anti-tuberculosis drug discovery	10
Modeling approaches for reducing safety-related attrition in drug discovery and development: a review on myelotoxicity, immunotoxicity, cardiovascular toxicity, and liver toxicity	10
Strategies for the drug discovery and development of taxane anticancer therapeutics	10
Drugging multiple same-allele driver mutations in cancer	10
Preclinical discovery and development of oliceridine (Olinvyk®) for the treatment of post-operative pain	9
The biological role of charge distribution in linear antimicrobial peptides	9
Radiosensitivity of rhesus nonhuman primates: consideration of sex, supportive care, body weight, and age at time of exposure	9
Library size in virtual screening: is it truly a number’s game?	9
What are the current challenges with the application of boron clusters to drug design?	9
Advances in luminescence-based technologies for drug discovery	9
Structural and functional annotation of solute carrier transporters: implication for drug discovery	9
What is the gold standard model for Alzheimer’s disease drug discovery and development?	9
The discovery of novel antivirals for the treatment of mpox: is drug repurposing the answer?	9
Avenues for antifungal drug discovery and development: where to now?	9
Industrializing AI-powered drug discovery: lessons learned from the Patrimony computing platform	9
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern	9
Advances in the design and discovery of novel small molecule drugs for the treatment of Dravet Syndrome	9
Biocatalysis for the asymmetric synthesis of Active Pharmaceutical Ingredients (APIs): this time is for real	9
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?	8
Lessons learned from the discovery and development of the sesquiterpene lactones in cancer therapy and prevention	8
An update on preclinical pregnancy models of Zika virus infection for drug and vaccine discovery	8
Efflux in Gram-negative bacteria: what are the latest opportunities for drug discovery?	8
Current directions in combining simulation-based macromolecular modeling approaches with deep learning	8
Frankincense diterpenes as a bio-source for drug discovery	8
Preclinical discovery and development of abemaciclib used to treat breast cancer	8
Novel approaches to glycomimetic design: development of small molecular weight lectin antagonists	8
In silico drug discovery of melatonin receptor ligands with therapeutic potential	8
The current role and evolution of X-ray crystallography in drug discovery and development	8
An update on late-stage functionalization in today’s drug discovery	8
Novel strategies for targeting the thioredoxin system for cancer therapy	8
Sepsis target validation for repurposing and combining complement and immune checkpoint inhibition therapeutics	8
Recent efforts in drug discovery on vascular inflammation and consequent atherosclerosis	8
Methodological advances in the discovery of novel neuroblastoma therapeutics	7
An overview of disease models for NLRP3 inflammasome over-activation	7
Unmasking allosteric-binding sites: novel targets for GPCR drug discovery	7
Assay development in leishmaniasis drug discovery: a comprehensive review	7
Novel approaches for the development of direct KRAS inhibitors: structural insights and drug design	7
The development of peptide- and oligonucleotide-based drugs to prevent the formation of abnormal tau in tauopathies	7
Novel avenues for identification of new antifungal drugs and current challenges	7
The impact of machine learning on future tuberculosis drug discovery	7
Covalent drug discovery using sulfur(VI) fluoride exchange warheads	7
Guided structure-based ligand identification and design via artificial intelligence modeling	7
Advances in the use of 3D colorectal cancer models for novel drug discovery	7
Anti-trypanosomatid structure-based drug design – lessons learned from targeting the folate pathway	7
High-throughput screening for drug discovery targeting the cancer cell-microenvironment interactions in hematological cancers	7

Recent advances in mycobacterial membrane protein large 3 inhibitor drug design for mycobacterial infections	7
The discovery and development of RNA-based therapies for treatment of HIV-1 infection	7
Long non-coding RNA-targeting therapeutics: discovery and development update	7
The discovery and design of novel HIV-1 capsid modulators and future perspectives	7
Targeting viral proteins for restraining SARS-CoV-2: focusing lens on viral proteins beyond spike for discovering new drug targets	6
Integrating Liver-Chip data into pharmaceutical decision-making processes	6
Ligand efficiency indices for effective drug discovery: a unifying vector formulation	6
Methods in marine natural product drug discovery: what’s new?	6
Discovery, preclinical development, and clinical application of pralsetinib in the treatment of thyroid cancer	6
How to correctly develop q-RASAR models for predictive cheminformatics	6
Acute radiation syndrome drug discovery using organ-on-chip platforms	6
Role of computational and structural biology in the development of small-molecule modulators of the spliceosome	6
Nature as a source and inspiration for human monoamine oxidase B (hMAO-B) inhibition: A review of the recent advances in chemical modification of natural compounds	6
Strategies for targeting RNA with small molecule drugs	6
The pre-clinical discovery and development of osimertinib used to treat non-small cell lung cancer	6
Can we make drug discovery targeting fundamental mechanisms of aging a reality?	6
Targeted Degradation of Structured RNAs via Ribonuclease-Targeting Chimeras (RiboTacs)	6
Animal models of Huntington’s disease and their applicability to novel drug discovery and development	6
Analysis of the SARS-CoV-2-host protein interaction network reveals new biology and drug candidates: focus on the spike surface glycoprotein and RNA polymerase	6
Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery	6
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions	6
Vaccines on demand, part II: future reality	6
Practical constraints with machine learning in drug discovery	5
The vinyl sulfone motif as a structural unit for novel drug design and discovery	5
Targeting the cytoskeleton and extracellular matrix in cardiovascular disease drug discovery	5
An approach combining deep learning and molecule docking for drug discovery of cathepsin L	5
Recent advances in measurement of metabolic clearance, metabolite profile and reaction phenotyping of low clearance compounds	5
What is an ideal antibiotic and what does this mean for future drug discovery and design?	5
Virtual screening and zebrafish models in tandem, for drug discovery and development	5
Emerging three-dimensional neuronal culture assays for neurotherapeutics drug discovery	5
Neuroinflammation, immune response and α-synuclein pathology: how animal models are helping us to connect dots	5
Linkers in fragment-based drug design: an overview of the literature	5
Tixagevimab + cilgavimab against SARS-CoV-2: the preclinical and clinical development and real-world evidence	5
Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?	5
Latest developments in engineered skeletal muscle tissues for drug discovery and development	5
Using in vivo animal models for studying SARS-CoV-2	5
PTPN22: structure, function, and developments in inhibitor discovery with applications for immunotherapy	5
Understanding collagen interactions and their targeted regulation by novel drugs	5
The state of the art of fetal hemoglobin-inducing agents	5
Fluorescent quantum dots enable SARS-CoV-2 antiviral drug discovery and development	5
The problem of antimalarial resistance and its implications for drug discovery	4
Promising drug discovery strategies for sirtuin modulators: what lessons have we learnt?	4
From animal studies into clinical trials: the relevance of animal models to develop vaccines and therapies to reduce disease severity and prevent hRSV infection	4
Optimizing assays of zebrafish larvae swimming performance for drug discovery	4
PROTAC antibiotics: the time is now	4
Understanding the impact of binding free energy and kinetics calculations in modern drug discovery	4
Advances in the discovery of heterocyclic-based drugs against Alzheimer’s disease	4
Advances with the discovery and development of novel sigma 1 receptor antagonists for the management of pain	4
Exploring the current use of animal models in glaucoma drug discovery: where are we in 2023?	4
Preclinical discovery and development of the casirivimab + imdevimab cocktail for the treatment of novel coronavirus infection: the rise and fall	4
Designing multi-target drugs for the treatment of major depressive disorder	4
What are the current trends in G protein-coupled receptor targeted drug discovery?	4
The preclinical discovery and development of orelabrutinib as a novel treatment option for B-cell lymphoid malignancies	4
The SH-SY5Y cell line: a valuable tool for Parkinson’s disease drug discovery	4
Opportunities and challenges in new HIV therapeutic discovery: what is the next step?	4
Zebrafish for modeling stroke and their applicability for drug discovery and development	4
Discovery of novel drugs for Chagas disease: is carbonic anhydrase a target for antiprotozoal drugs?	4
Understanding circadian dynamics: current progress and future directions for chronobiology in drug discovery	4
The premise of capsid assembly modulators towards eliminating HBV persistence	4
Targeting the adrenomedullin-2 receptor for the discovery and development of novel anti-cancer agents	4
New insights into the discovery of drugs for triple-negative breast cancer metastasis	4