Expert Opinion on Drug Discovery

Article	Citations
Artificial intelligence in drug discovery: recent advances and future perspectives	123
Challenges identifying efficacious miRNA therapeutics for cancer	102
Open access in silico tools to predict the ADMET profiling of drug candidates	92
What is the current value of MM/PBSA and MM/GBSA methods in drug discovery?	87
Exploring the multiple binding modes of inhibitors to carbonic anhydrases for novel drug discovery	71
The importance of sulfur-containing motifs in drug design and discovery	61
Artificial intelligence, machine learning, and drug repurposing in cancer	59
Nanonization techniques to overcome poor water-solubility with drugs	55
Metallo therapeutics for COVID-19. Exploiting metal-based compounds for the discovery of new antiviral drugs	53
How do we address neglected sulfur pharmacophores in drug discovery?	47
The power of deep learning to ligand-based novel drug discovery	44
Automated patch clamp in drug discovery: major breakthroughs and innovation in the last decade	41
An up-to-date overview of computational polypharmacology in modern drug discovery	41
Knowledge graphs and their applications in drug discovery	38
Bi-phasic dose response in the preclinical and clinical developments of sigma-1 receptor ligands for the treatment of neurodegenerative disorders	38
Discovery of CFTR modulators for the treatment of cystic fibrosis	37
An overview of rational design of mRNA-based therapeutics and vaccines	36
Targeting the Wnt/β-catenin pathway in neurodegenerative diseases: recent approaches and current challenges	35
Advances of droplet-based microfluidics in drug discovery	34
Assigning confidence to molecular property prediction	33
Artificial intelligence in early drug discovery enabling precision medicine	33
How necessary are animal models for modern drug discovery?	32
Strategies for targeting undruggable targets	31
Applications of fluorine to the construction of bioisosteric elements for the purposes of novel drug discovery	30
Advances in cell-based permeability assays to screen drugs for intestinal absorption	30

Current models of pulmonary fibrosis for future drug discovery efforts	29
The application of machine learning techniques to innovative antibacterial discovery and development	29
An update on the importance of plasma protein binding in drug discovery and development	29
Fluorinated scaffolds for antimalarial drug discovery	28
Electrophilic warheads in covalent drug discovery: an overview	28
The combination of artificial intelligence and systems biology for intelligent vaccine design	26
Targeting macrophages: a novel avenue for cancer drug discovery	26
The emerging role of computational design in peptide macrocycle drug discovery	26
An update on dengue vaccine development, challenges, and future perspectives	26
Novel therapeutic strategies for treatingPseudomonas aeruginosainfection	26
Have molecular hybrids delivered effective anti-cancer treatments and what should future drug discovery focus on?	26
Evolution of the drug-target residence time model	25
Frontiers of metal-coordinating drug design	25
Recent approaches to gout drug discovery: an update	25
Glycyrrhetinic acid: a promising scaffold for the discovery of anticancer agents	25
The discovery and development of binimetinib for the treatment of melanoma	25
The preclinical discovery and development of the combination of ivacaftor + tezacaftor used to treat cystic fibrosis	25
The latest automated docking technologies for novel drug discovery	25
Retinoic acid-related orphan receptor gamma t (RORγt) inverse agonists/antagonists for the treatment of inflammatory diseases – where are we presently?	24
Is drug repurposing really the future of drug discovery or is new innovation truly the way forward?	24
Critical assessment of AI in drug discovery	24
An update on the emerging approaches for histone deacetylase (HDAC) inhibitor drug discovery and future perspectives	24
Select animal models of colitis and their value in predicting clinical efficacy of biological therapies in ulcerative colitis	24
Novel approaches and current challenges with targeting the endocannabinoid system	23
Multi-objective optimization methods in novel drug design	23
Animal models of Chagas disease and their translational value to drug development	23
Future prospects for Antimicrobial peptide development: peptidomimetics and antimicrobial combinations	23
The design and discovery of phospholipase A2 inhibitors for the treatment of inflammatory diseases	22
In vivo near-infrared fluorescent optical imaging for CNS drug discovery	22
Approaches for the discovery of new cell-penetrating peptides	21
Recent advances in proteolytic stability for peptide, protein, and antibody drug discovery	20
Recent developments and strategies for the discovery of TACE inhibitors	20
Success stories of AI in drug discovery - where do things stand?	20
Drug development for noise-induced hearing loss	20
An overview of ProTide technology and its implications to drug discovery	20
The discovery and development of oncolytic viruses: are they the future of cancer immunotherapy?	19
Advances in the discovery of novel agents for the treatment of glaucoma	19
Nucleic acid therapeutics: a focus on the development of aptamers	18
Opportunities and challenges for drug discovery in modulating Adhesion G protein-coupled receptor (GPCR) functions	18
Drug discovery strategies for modulating oxidative stress in gastrointestinal disorders	18
What place does molecular topology have in today’s drug discovery?	18
The preclinical discovery and development of agomelatine for the treatment of depression	18
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	17
Is PROTAC technology really a game changer for central nervous system drug discovery?	17
1,2,3,4-Tetrahydroisoquinoline (THIQ) as privileged scaffold for anticancer de novo drug design	17
The identification of farnesoid X receptor modulators as treatment options for nonalcoholic fatty liver disease	17
Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?	17
Targeting metabotropic glutamate receptors for rapid-acting antidepressant drug discovery	17
Disentangling the fibrous microenvironment: designer culture models for improved drug discovery	17
Advances in mRNA-based drug discovery in cancer immunotherapy	17

Can drug repurposing strategies be the solution to the COVID-19 crisis?	17
Approaches to mitigate the risk of serious adverse reactions in covalent drug design	16
Recent trends in the development of Toll-like receptor 7/8-targeting therapeutics	16
Antimicrobial peptides: a promising strategy for lung cancer drug discovery?	16
An overview of the preclinical discovery and development of remdesivir for the treatment of coronavirus disease 2019 (COVID-19)	16
Advances in biocatalytic and chemoenzymatic synthesis of nucleoside analogues	16
What makes a good fragment in fragment-based drug discovery?	16
Phenotypic screening techniques forCryptosporidiumdrug discovery	15
How can we improve peptide drug discovery? Learning from the past	15
Machine learning techniques applied to the drug design and discovery of new antivirals: a brief look over the past decade	15
The discovery and development of transmembrane serine protease 2 (TMPRSS2) inhibitors as candidate drugs for the treatment of COVID-19	15
Computational approaches for the design of modulators targeting protein-protein interactions	15
Current strategies for the discovery and bioconjugation of smaller, targetable drug conjugates tailored for solid tumor therapy	15
Advances in venom peptide drug discovery: where are we at and where are we heading?	15
Using 3D in vitro cell culture models in anti-cancer drug discovery	15
The design and discovery of topoisomerase I inhibitors as anticancer therapies	15
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
Modeling percutaneous absorption for successful drug discovery and development	14
An update of cyclic nucleotide phosphodiesterase as a target for cardiac diseases	14
Boswellic acids: privileged structures to develop lead compounds for anticancer drug discovery	14
The machine learning life cycle and the cloud: implications for drug discovery	14
Peptide-based targeting of connexins and pannexins for therapeutic purposes	14
Combining therapeutic vaccines with chemo- and immunotherapies in the treatment of cancer	14
Challenges with matrix metalloproteinase inhibition and future drug discovery avenues	14
Targeting the GLI family of transcription factors for the development of anti-cancer drugs	14
Should drug discovery scientists still embrace the amyloid hypothesis for Alzheimer’s disease or should they be looking elsewhere?	14
Recent advances in quantitative structure–activity relationship models of antimalarial drugs	13
The challenges of generalizability in artificial intelligence for ADME/Tox endpoint and activity prediction	13
The discovery and development of IP3 receptor modulators: an update	13
Recent in vivo advances of spirocyclic scaffolds for drug discovery	13
Evolution of assay interference concepts in drug discovery	13
Hidden allosteric sites and De-Novo drug design	13
The recent application of 3D-QSAR and docking studies to novel HIV-protease inhibitor drug discovery	13
Terpyridines as promising antitumor agents: an overview of their discovery and development	13
Advances in the discovery of fatty acid amide hydrolase inhibitors: what does the future hold?	13
Reinforcement learning for systems pharmacology-oriented and personalized drug design	13
What are the challenges with multi-targeted drug design for complex diseases?	12
The preclinical discovery and development of rectal artesunate for the treatment of malaria in young children: a review of the evidence	12
Phage display technology for target determination of small-molecule therapeutics: an update	11
High-throughput screening in multicellular spheroids for target discovery in the tumor microenvironment	11
Approaches for targeting the mycobactin biosynthesis pathway for novel anti-tubercular drug discovery: where we stand	11
Targeting Autophagy In Disease: Recent Advances In Drug Discovery	11
Using deep neural networks to explore chemical space	11
What are the current challenges for machine learning in drug discovery and repurposing?	11
Novel strategies for the development of hand, foot, and mouth disease vaccines and antiviral therapies	11
Synthetic lethality on drug discovery: an update on cancer therapy	11
What are the current challenges with the application of boron clusters to drug design?	10
Computational representations of protein–ligand interfaces for structure-based virtual screening	10
Acoustic ejection mass spectrometry: fundamentals and applications in high-throughput drug discovery	10
Advances in nanotechnology-based platforms for survivin-targeted drug discovery	10
Preclinical discovery and development of adalimumab for the treatment of rheumatoid arthritis	10
Call for a paradigm shift in the design of universal influenza vaccines by harnessing multiple correlates of protection	10
Antimicrobial peptides: A plausible approach for COVID-19 treatment	10
The emerging potential of interactive virtual reality in drug discovery	10
Drug development post COVID-19 pandemic: toward a better system to meet current and future global health challenges	10
Drugging multiple same-allele driver mutations in cancer	10
How can we improve the design of small molecules to target thioredoxin reductase for treating cancer?	10
How do we improve histone deacetylase inhibitor drug discovery?	10
Recent advances in drug discovery for diabetic kidney disease	9
Recent advances in high-throughput flow cytometry for drug discovery	9
Approaches for designing and discovering purinergic drugs for gastrointestinal diseases	9
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	9
Innovative screening models for the discovery of new schizophrenia drug therapies: an integrated approach	9
Multi-targeted drug design strategies for the treatment of schizophrenia	9
The piperazine scaffold for novel drug discovery efforts: the evidence to date	9
The discovery and development of novel treatment strategies for filoviruses	9
Accelerating Alzheimer’s disease drug discovery and development: what’s the way forward?	9
Approaches for enhancing the analysis of chemical space for drug discovery	9
Drug discovery through the isolation of natural products from Burkholderia	9
Lichenochemicals: extraction, purification, characterization, and application as potential anticancer agents	9
Benzofuran as a promising scaffold for the synthesis of novel antimicrobial agents	8
Porcine cancer models: potential tools to enhance cancer drug trials	8
Overcoming multidrug resistance through targeting ABC transporters: lessons for drug discovery	8
The roles of human induced pluripotent stem cell-derived cardiomyocytes in drug discovery: managing in vitro safety study expectations	8
An overview of disease models for NLRP3 inflammasome over-activation	8
What have we learnt from past failures in Alzheimer’s disease drug discovery?	8
Drug discovery strategies for novel leukotriene A4 hydrolase inhibitors	8
Advances in the design and discovery of novel small molecule drugs for the treatment of Dravet Syndrome	8
Novel therapeutic and drug development strategies for tobacco use disorder: endocannabinoid modulation	8
Development of a lower-sodium oxybate formulation for the treatment of patients with narcolepsy and idiopathic hypersomnia	8

How effective are nonalcoholic fatty liver disease models for drug discovery?	8
Advances in the discovery and development of selective heme-displacing IDO1 inhibitors	8
Pluripotent stem cells for neurodegenerative disease modeling: an expert view on their value to drug discovery	8
Addressing the challenges to increase the efficiency of translating nanomedicine formulations to patients	8
Harnessing the power of foot-and-mouth-disease virus for targeting integrin alpha-v beta-6 for the therapy of cancer	8
Advances in the discovery and development of melanoma drug therapies	8
Harnessing the power of microscopy images to accelerate drug discovery: what are the possibilities?	8
Predictive modeling for cancer drug discovery using canine models	8
Preclinical discovery and development of oliceridine (Olinvyk®) for the treatment of post-operative pain	8
Advances in the discovery of new chemotypes through ultra-large library docking	8
Developments in the discovery and design of intranasal antidepressants	8
Evolution of chromone-like compounds as potential antileishmanial agents, through the 21st century	8
Novel approaches to targeted protein degradation technologies in drug discovery	7
Metabolomics in antimicrobial drug discovery	7
Novel strategies for targeting the thioredoxin system for cancer therapy	7
Asymmetric organocatalysis in drug discovery and development for active pharmaceutical ingredients	7
The prediction of protein–ligand unbinding for modern drug discovery	7
An update on preclinical pregnancy models of Zika virus infection for drug and vaccine discovery	7
Current directions in combining simulation-based macromolecular modeling approaches with deep learning	7
Modeling approaches for reducing safety-related attrition in drug discovery and development: a review on myelotoxicity, immunotoxicity, cardiovascular toxicity, and liver toxicity	7
What is the gold standard model for Alzheimer’s disease drug discovery and development?	7
Recent efforts in drug discovery on vascular inflammation and consequent atherosclerosis	7
Pharmacological strategies to overcome treatment resistance in acute myeloid leukemia: increasing leukemic drug exposure by targeting the resistance factor SAMHD1 and the toxicity factor Top2β	6
Discovery of RNA-targeted small molecules through the merging of experimental and computational technologies	6
How not to discover a drug - integrins	6
The preclinical discovery and development of molnupiravir for the treatment of SARS-CoV-2 (COVID-19)	6
Inhibitors of the PLK1 polo-box domain: drug design strategies and therapeutic opportunities in cancer	6
Assay development in leishmaniasis drug discovery: a comprehensive review	6
Library size in virtual screening: is it truly a number’s game?	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
The pre-clinical discovery and development of osimertinib used to treat non-small cell lung cancer	6
The impact of machine learning on future tuberculosis drug discovery	6
Preclinical discovery and clinical development of encorafenib for the treatment of melanoma	6
Promising strategies for improving oral bioavailability of poor water-soluble drugs	6
Frankincense diterpenes as a bio-source for drug discovery	6
Preclinical discovery and development of abemaciclib used to treat breast cancer	6
Strategies for the drug discovery and development of taxane anticancer therapeutics	6
Sepsis target validation for repurposing and combining complement and immune checkpoint inhibition therapeutics	6
Biocatalysis for the asymmetric synthesis of Active Pharmaceutical Ingredients (APIs): this time is for real	6
What is on the horizon for type 2 diabetes pharmacotherapy? – An overview of the antidiabetic drug development pipeline	6
Unmasking allosteric-binding sites: novel targets for GPCR drug discovery	6
Can we mimic skeletal muscles for novel drug discovery?	6
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern	6
The potential of natural sources for pancreatic lipase inhibitors: a solution of the obesity crisis?	6
Identifying novel drugs with new modes of action for neglected tropical fungal skin diseases (fungal skinNTDs) using an Open Source Drug discovery approach	5
Guided structure-based ligand identification and design via artificial intelligence modeling	5
Novel approaches for the development of direct KRAS inhibitors: structural insights and drug design	5
Novel approaches to glycomimetic design: development of small molecular weight lectin antagonists	5
How can preclinical cognitive research further neuropsychiatric drug discovery? Chances and challenges	5
Discovery, preclinical development, and clinical application of pralsetinib in the treatment of thyroid cancer	5
Anti-trypanosomatid structure-based drug design – lessons learned from targeting the folate pathway	5
What ketamine can teach us about the opioid system in depression?	5
Covalent drug discovery using sulfur(VI) fluoride exchange warheads	5
Explaining biosimilars and how reverse engineering plays a critical role in their development	5
Lessons learned from the discovery and development of the sesquiterpene lactones in cancer therapy and prevention	5
The discovery and development of RNA-based therapies for treatment of HIV-1 infection	5
Radiosensitivity of rhesus nonhuman primates: consideration of sex, supportive care, body weight, and age at time of exposure	5
The chemical probe – scopes, limitations and challenges	5
Partnerships for better neglected disease drug discovery and development: how have we fared?	5
The discovery of novel antivirals for the treatment of mpox: is drug repurposing the answer?	5
The discovery and design of novel HIV-1 capsid modulators and future perspectives	5
The preclinical discovery and development of oral miltefosine for the treatment of visceral leishmaniasis: a case history	5
Methodological advances in the discovery of novel neuroblastoma therapeutics	5
The biological role of charge distribution in linear antimicrobial peptides	5
The development of apalutamide for the treatment of prostate cancer	5
Advances in the design of combination therapies for the treatment of tuberculosis	5
Role of computational and structural biology in the development of small-molecule modulators of the spliceosome	5
An update on the use of molecular modeling in dendrimers design for biomedical applications: are we using its full potential?	5
Why do SARS-COV vaccines not exist? The pharma scientific intelligence and business model must be revisited!	5
Animal models for the discovery of novel drugs for post-traumatic stress disorder	5
Fluorescent quantum dots enable SARS-CoV-2 antiviral drug discovery and development	5
The preclinical discovery and development of opicapone for the treatment of Parkinson’s disease	5
Avenues for antifungal drug discovery and development: where to now?	5
Using in vivo animal models for studying SARS-CoV-2	5
Advances in luminescence-based technologies for drug discovery	5
Industrializing AI-powered drug discovery: lessons learned from the Patrimony computing platform	5
An update on late-stage functionalization in today’s drug discovery	5
A comprehensive update of siRNA delivery design strategies for targeted and effective gene silencing in gene therapy and other applications	5