Artificial Intelligence and the Future of Diagnostic and Therapeutic Radiopharmaceutical Development

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Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

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ADMET in silico modelling: towards prediction paradise?

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Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

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Matching chelators to radiometals for radiopharmaceuticals

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Pharmacophore modeling and applications in drug discovery: challenges and recent advances

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Do Structurally Similar Molecules Have Similar Biological Activity?

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Combining docking and molecular dynamic simulations in drug design

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Role of computer-aided drug design in modern drug discovery

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A Structure-Based Drug Discovery Paradigm

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Tau PET imaging in neurodegenerative tauopathies—still a challenge

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Computer-Aided Drug Design Methods

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Alternatives to animal testing: a review

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In silico prediction of blood–brain barrier permeation

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Fragment-Based Approaches in Drug Discovery and Chemical Biology

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MetaPocket: A Meta Approach to Improve Protein Ligand Binding Site Prediction

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Boosting docking-based virtual screening with deep learning.

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Computational approaches in target identification and drug discovery

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Homology modeling in drug discovery: Overview, current applications, and future perspectives

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Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening

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Monoamine oxidase B inhibitor, selegiline, reduces 18F-THK5351 uptake in the human brain

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Molecule-pharmacophore superpositioning and pattern matching in computational drug design

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Toward in silico structure-based ADMET prediction in drug discovery

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Prediction of ADMET Properties

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Crystal structure of prostate-specific membrane antigen, a tumor marker and peptidase

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Tau PET imaging: present and future directions

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Challenges, Applications, and Recent Advances of Protein-Ligand Docking in Structure-Based Drug Design

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Computer-Aided Prediction of Pharmacokinetic (ADMET) Properties

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Peptide-based imaging agents for cancer detection

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Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

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Radiopharmaceutical development of radiolabelled peptides

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Design and Selection Parameters to Accelerate the Discovery of Novel Central Nervous System Positron Emission Tomography (PET) Ligands and Their Application in the Development of a Novel Phosphodiesterase 2A PET Ligand

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The development and validation of tau PET tracers: current status and future directions

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Pharmacophore Modeling and Three Dimensional Database Searching for Drug Design Using Catalyst: Recent Advances

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Fragment Based Drug Design: From Experimental to Computational Approaches

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Methods to Enhance the Metabolic Stability of Peptide-Based PET Radiopharmaceuticals

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Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity

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Design and Challenges of Radiopharmaceuticals

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Machine‐learning scoring functions for structure‐based drug lead optimization

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An Overview of PET Radiochemistry, Part 2: Radiometals

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Siglec-9 is a novel leukocyte ligand for vascular adhesion protein-1 and can be used in PET imaging of inflammation and cancer

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In silico cancer research towards 3R

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Similarity searching

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A Systematic Approach for Developing Bacteria-Specific Imaging Tracers

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Comparative binding properties of the tau PET tracers THK5117, THK5351, PBB3, and T807 in postmortem Alzheimer brains

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PET Radiopharmaceuticals for Alzheimer’s Disease and Parkinson’s Disease Diagnosis, the Current and Future Landscape

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Insight into the Development of PET Radiopharmaceuticals for Oncology

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Different positron emission tomography tau tracers bind to multiple binding sites on the tau fibril: insight from computational modeling

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LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors

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Dosage Form Design Parameters

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Computer-Aided Drug Discovery and Development

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Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging

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Strategies to facilitate the discovery of novel CNS PET ligands

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New Insights in the Design of Bioactive Peptides and Chelating Agents for Imaging and Therapy in Oncology

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Radiotracer Development for Bacterial Imaging

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Mechanistic systems modeling to guide drug discovery and development

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POOL server: machine learning application for functional site prediction in proteins

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64Cu-Labeled Somatostatin Analogues Conjugated with Cross-Bridged Phosphonate-Based Chelators via Strain-Promoted Click Chemistry for PET Imaging: In silico through in Vivo Studies

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Preparation and biological evaluation of 99mTc N-histamine as a model for brain imaging: in silico study and preclinical evaluation

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Imaging Bacteria with Radiolabelled Probes: Is It Feasible?

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The Discovery of a Novel Phosphodiesterase (PDE) 4B-Preferring Radioligand for Positron Emission Tomography (PET) Imaging

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Development of [18F]-Labeled Pyrazolo[4,3-e]-1,2,4- triazolo[1,5-c]pyrimidine (SCH442416) Analogs for the Imaging of Cerebral Adenosine A2AReceptors with Positron Emission Tomography

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DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit

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In Vivo PET Imaging of Adenosine 2A Receptors in Neuroinflammatory and Neurodegenerative Disease

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99mTc-zolmitriptan: radiolabeling, molecular modeling, biodistribution and gamma scintigraphy as a hopeful radiopharmaceutical for lung nuclear imaging

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In Silico-Based Repositioning of Phosphinothricin as a Novel Technetium-99m Imaging Probe with Potential Anti-Cancer Activity

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Positron Emission Tomographic Imaging of CXCR4 in Cancer: Challenges and Promises

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Imaging the life and death of tumors in living subjects: Preclinical PET imaging of proliferation and apoptosis

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Radioiodination and biological evaluation of Cladribine as potential agent for tumor imaging and therapy

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Preclinical Evaluation and Quantification of18F-Fluoroethyl and18F-Fluoropropyl Analogs of SCH442416 as Radioligands for PET Imaging of the Adenosine A2AReceptor in Rat Brain

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Rapidly (and Successfully) Translating Novel Brain Radiotracers From Animal Research Into Clinical Use

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Preclinical Evaluation of a Potential GSH Ester Based PET/SPECT Imaging Probe DT(GSHMe)2 to Detect Gamma Glutamyl Transferase Over Expressing Tumors

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Design, synthesis and evaluation of [3H]PF-7191, a highly specific nociceptin opioid peptide (NOP) receptor radiotracer for in vivo receptor occupancy (RO) studies

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Artificial Intelligence for Drug Development, Precision Medicine, and Healthcare

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In s ilicoDrug Design

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Rational design of some substituted phenyl azanediyl (bis) methylene phosphonic acid derivatives as potential anticancer agents and imaging probes: Computational inputs, chemical synthesis, radiolabeling, biodistribution and gamma scintigraphy

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Molecular Docking and Molecular Dynamics

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Synthesis, physicochemical and biological evaluation of tacrine derivative labeled with technetium-99m and gallium-68 as a prospective diagnostic tool for early diagnosis of Alzheimer’s disease

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Preparation, in vitro and in vivo evaluation, and molecular dynamics (MD) simulation studies of novel F-18 labeled tumor imaging agents targeting focal adhesion kinase (FAK)

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Radiosynthesis, molecular modeling studies and biological evaluation of 99mTc-Ifosfamide complex as a novel probe for solid tumor imaging

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In Silico Modelling in the Development of Novel Radiolabelled Peptide Probes

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Synthesis and Biological Evaluation of a Novel 18F-Labeled Radiotracer for PET Imaging of the Adenosine A2A Receptor

Lai, T. H., Toussaint, M., Teodoro, R., Dukić-Stefanović, S., Kranz, M., Deuther‐Conrad, W., Moldovan, R., & Brust, P. (2021) · International Journal of Molecular Sciences · doi:10.3390/ijms22031182 · Cited by 11 · see citing works

Computer-Aided Radiopharmaceutical Design

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Synthesis, biological evaluation, and molecular dynamics (MD) simulation studies of three novel F-18 labeled and focal adhesion kinase (FAK) targeted 5-bromo pyrimidines as radiotracers for tumor

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Synthesis and evaluation of novel F-18-labeled pyrimidine derivatives: potential FAK inhibitors and PET imaging agents for cancer detection

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99mTc-hexoprenaline and 131I-dapoxetine: preparation, in silico modeling and biological evaluation as promising lung scintigraphy radiopharmaceuticals

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A New Approach for Flexible Molecular Docking Based on Swarm Intelligence

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Multistep Modeling Strategy To Improve the Binding Affinity Prediction of PET Tracers to Aβ42: Case Study with Styrylbenzoxazole Derivatives

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Molecular modeling of potential new and selective PET radiotracers for the serotonin transporter. Positron Emission Tomography.

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Computational Study of Radiopharmaceuticals

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Radiopharmaceuticals: navigating the frontier of precision medicine and therapeutic innovation

Dhoundiyal, S., Srivastava, S., Kumar, S., Singh, G., Ashique, S., Pal, R., Mishra, N., & Taghizadeh-Hesary, F. (2024) · European Journal of Medical Research · doi:10.1186/s40001-023-01627-0 · Cited by 144 · see citing works

Application of artificial intelligence in nuclear medicine and molecular imaging: a review of current status and future perspectives for clinical translation

Visvikis, D., Lambin, P., Mouridsen, K., Hustinx, R., Laßmann, M., Rischpler, C., Shi, K., & Pruim, J. (2022) · European Journal of Nuclear Medicine and Molecular Imaging · doi:10.1007/s00259-022-05891-w · Cited by 96 · see citing works

Artificial Intelligence in Nuclear Medicine: Opportunities, Challenges, and Responsibilities Toward a Trustworthy Ecosystem

Saboury, B., Bradshaw, T., Boellaard, R., Buvat, I., Dutta, J., Hatt, M., Jha, A. K., Li, Q., Liu, C., McMeekin, H., et al. (2022) · Journal of Nuclear Medicine · doi:10.2967/jnumed.121.263703 · Cited by 77 · see citing works

Skin Cancer Pathobiology at a Glance: A Focus on Imaging Techniques and Their Potential for Improved Diagnosis and Surveillance in Clinical Cohorts

Dobre, E.-G., Surcel, M., Constantin, C., Ilie, M. A., Căruntu, A., Căruntu, C., & Neagu, M. T. (2023) · International Journal of Molecular Sciences · doi:10.3390/ijms24021079 · Cited by 62 · see citing works

Artificial Intelligence in Medical Imaging and its Impact on the Rare Disease Community: Threats, Challenges and Opportunities

Hasani, N., Farhadi, F., Morris, M. A., Nikpanah, M., Rahmim, A., Xu, Y., Pariser, A., Collins, M. T., Summers, R. M., Jones, E. C., et al. (2021) · PET Clinics · doi:10.1016/j.cpet.2021.09.009 · Cited by 61 · see citing works

From Lab to Clinic: How Artificial Intelligence (AI) Is Reshaping Drug Discovery Timelines and Industry Outcomes

Dermawan, D., & Alotaiq, N. (2025) · Pharmaceuticals · doi:10.3390/ph18070981 · Cited by 54 · see citing works

In Silico Approaches for Addressing Challenges in CNS Radiopharmaceutical Design

Jackson, I. M., Webb, E., Scott, P. J. H., & James, M. L. (2022) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.2c00269 · Cited by 25 · see citing works

Optimizing Cancer Treatment: Exploring the Role of AI in Radioimmunotherapy

Azadinejad, H., Rad, M. F., Shariftabrizi, A., Rahmim, A., & Abdollahi, H. (2025) · Diagnostics · doi:10.3390/diagnostics15030397 · Cited by 23 · see citing works

Deciphering the Lexicon of Protein Targets: A Review on Multifaceted Drug Discovery in the Era of Artificial Intelligence

Nandi, S., Bhaduri, S., Das, D., Ghosh, P., Mandal, M., & Mitra, P. (2024) · Molecular Pharmaceutics · doi:10.1021/acs.molpharmaceut.3c01161 · Cited by 23 · see citing works

Insights into Peptidoglycan-Targeting Radiotracers for Imaging Bacterial Infections: Updates, Challenges, and Future Perspectives

Koatale, P. C., Welling, M. M., Ndlovu, H., Kgatle, M., Mdanda, S., Mdlophane, A. H., Okem, A., Takyi‐Williams, J., Sathekge, M. M., & Ebenhan, T. (2024) · ACS Infectious Diseases · doi:10.1021/acsinfecdis.3c00443 · Cited by 19 · see citing works

Hydroxypyridinones as a Very Promising Platform for Targeted Diagnostic and Therapeutic Radiopharmaceuticals

Zhou, X., Dong, L., & Langtao, S. (2021) · Molecules · doi:10.3390/molecules26226997 · Cited by 19 · see citing works

Molecular Imaging in Parkinsonian Disorders—What’s New and Hot?

Prange, S., Theis, H., Banwinkler, M., & van Eimeren, T. (2022) · Brain Sciences · doi:10.3390/brainsci12091146 · Cited by 21 · see citing works

Advancements in Targeted Radiopharmaceuticals: Innovations in Diagnosis and Therapy for Enhanced Cancer Management

Shaikh, M. S., Kurhade, R. R., Siddiqui, A., Majeed, S. S. A., Webster, T. J., Alam, M. I., Zia, A. W., & Faiyazuddin, M. (2025) · ChemBioChem · doi:10.1002/cbic.202500676 · Cited by 13 · see citing works

Review of artificial intelligence clinical applications in Nuclear Medicine

Panagiotidis, E., Papachristou, K., Makridou, A., Zoglopitou, L.-A., Paschali, A. N., Kalathas, T., Chatzimarkou, M., & Chatzipavlidou, V. (2023) · Nuclear Medicine Communications · doi:10.1097/mnm.0000000000001786 · Cited by 11 · see citing works

The Role of Artificial Intelligence in Theranostics

Currie, G. M., & ROHREN, E. M. (2025) · Journal of Nuclear Medicine Technology · doi:10.2967/jnmt.125.270251 · Cited by 11 · see citing works

Is There a Role of Artificial Intelligence in Preclinical Imaging?

Küper, A. T., Blanc‐Durand, P., Gafita, A., Kersting, D., Fendler, W. P., Seibold, C., Moraitis, A., Lückerath, K., James, M. L., & Seifert, R. (2023) · Seminars in Nuclear Medicine · doi:10.1053/j.semnuclmed.2023.03.003 · Cited by 10 · see citing works

Limonoids: Advances in Extraction, Characterization, and Applications

Saber, F. R., Salehi, H., Khallaf, M. A., Rızwan, K., Gouda, M., Ahmed, S., Zengin, G., Zhang, L., Rakmai, J., Secomandi, E., et al. (2025) · Food Reviews International · doi:10.1080/87559129.2025.2456494 · Cited by 8 · see citing works

Preclinical Evaluation of Novel PET Probes for Dementia

Cools, R., Kerkhofs, K., Leitao, R. C. F., & Bormans, G. M. (2023) · Seminars in Nuclear Medicine · doi:10.1053/j.semnuclmed.2023.03.004 · Cited by 8 · see citing works

Theranostic antibody conjugates: A review of recent trends and applications in cancer

Kheyrolahzadeh, K., Mojahedi, M., Tohidkia, M. R., & Aghanejad, A. (2025) · Bioorganic Chemistry · doi:10.1016/j.bioorg.2025.108915 · Cited by 7 · see citing works

New Targets for Imaging in Nuclear Medicine

Brink, A., Páez, D., Lobato, E. E., Bolton, R. C. D., Knoll, P., Korde, A. G., Terán, A. K. C., Haidar, M., & Giammarile, F. (2025) · Seminars in Nuclear Medicine · doi:10.1053/j.semnuclmed.2025.04.004 · Cited by 6 · see citing works

A Guide to Ex Vivo Biodistribution Studies with Radiotracers in Rodent Models

Imlimthan, S., Berton, C., Poty, S., Holland, J. P., & Sarparanta, M. P. (2025) · Molecular Imaging and Biology · doi:10.1007/s11307-025-02055-8 · Cited by 6 · see citing works

The Current Role of Tau PET Imaging in Neurodegeneration

Vanderlinden, G., Vandenberghe, R. R., Vandenbulcke, M., & Laere, K. V. (2025) · Seminars in Nuclear Medicine · doi:10.1053/j.semnuclmed.2025.03.002 · Cited by 6 · see citing works

From qubits to QCuries: a quantum computing framework for Tc-99m ultra-precise optimization

Yahweh, B., Ekanem, A. M., & George, N. J. (2025) · The European Physical Journal Plus · doi:10.1140/epjp/s13360-025-06946-1 · Cited by 3 · see citing works

Transformative Advances in PET Imaging: From FDG to Total Body Scanners, Novel Tracers and AI-Driven Precision Medicine

Bharathi, P. G., Abbaszadeh, S., Moskal, P., & Alavi, A. A. (2025) · Bio-Algorithms and Med-Systems · doi:10.5604/01.3001.0055.2175 · Cited by 3 · see citing works

Computational studies of target-specific radiopharmaceuticals for theranostics

Gervasoni, S. I., Guccione, C., & Malloci, G. (2025) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2025.109264 · Cited by 2 · see citing works

PET/CT in Prostate Cancer

Nikaki, A. V., & Prassopoulos, V. (2022) · Springer eBooks · doi:10.1007/978-3-031-10090-1_13 · Cited by 1 · see citing works

Design principles of inorganic and carbon-based radiopharmaceutical nanoparticles for targeted cancer therapy: Stability, functionalization, and translational perspectives

Jameel, M. S., Wahab, H. A., Ahmad, W., Mehrdel, B., Alanazi, M. A., Abdullah, W., & Dheyab, M. A. (2026) · Materials Today Chemistry · doi:10.1016/j.mtchem.2026.103781 · Cited by 2 · see citing works

Editorial for the Special Issue “Molecular Biology in Targeted Radionuclide Therapy Radiopharmaceutical Design”

APRILE, C., Geatti, O., Canziani, L., & Lodola, L. (2024) · Current Issues in Molecular Biology · doi:10.3390/cimb46030152

AI Applications in Nuclear Medicine and Hybrid Imaging

Livieratos, L., Trauernicht, C. J., & Champendal, M. (2026) · Springer eBooks · doi:10.1007/978-3-032-05080-9_10

Nuclear Medicine-Based Diagnosis and Therapeutic Strategies for Neurodegenerative Diseases: Clinical Progress.

Li, Y., Pu, K., Li, D.-Q., Zhao, Y.-J., Cai, Q.-X., Zhou, X., Li, S.-Q., Chen, Y., Zhou, Z.-J., & Liu, Y. (2026) · Ageing Research Reviews · doi:10.1016/j.arr.2026.103376

From Crystallography to AlphaFold

Kundu, N., & Kumar, R. (2026) · Clinical Nuclear Medicine · doi:10.1097/rlu.0000000000006722

Discovery and Design of Radiopharmaceuticals by In silico Methods

Salahinejad, M., Winkler, D., & Shiri, F. (2022) · Figshare · doi:10.26181/21602379

Artificial Intelligence in Radiopharmaceutical Development

Revathy, J. S., & Mangaiyarkkarasi, J. (2025) · Advances in computational intelligence and robotics book series · doi:10.4018/979-8-3373-1275-0.ch014

AI for Smarter Radio Pharmaceuticals Design

Usha, S. G. A., Maheswari, P. U., Bharathi, K., & Archita, A. (2025) · Advances in computational intelligence and robotics book series · doi:10.4018/979-8-3373-1275-0.ch022

Artificial Intelligence and Other Emerging Technologies for Radiopharmaceutical Development

Bowden, G. D., Webb, E., Jackson, I. M., James, M. L., & Scott, P. J. H. (2026) · Springer eBooks · doi:10.1007/978-3-032-26476-3_36

In Silico Modelling in the Development of Novel Radiolabelled Peptide Probes

Kleynhans, J., Kruger, H. G., Cloete, T. T., Zeevaart, J. R., & Ebenhan, T. (2020) · Current Medicinal Chemistry · doi:10.2174/0929867327666200504082256 · Cited by 11 · see citing works