ReviewInternational journal of molecular sciences2025
AI-Driven Polypharmacology in Small-Molecule Drug Discovery.
Review in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
27 citing papers in PubMed.
- Reprogramming Autophagy to Strengthen Antitumour Immunity: Advances in Immunotherapeutic Strategies.Immunology · 2026Review
- Secondary Metabolite Profiling, Antiproliferative Evaluation, and Terpenoid Prioritization of Indonesian Cardamom (Plants (Basel, Switzerland) · 2026Article
- Mechanistic Artificial Intelligence for Personalized Drug Therapy: Integrating Pharmacokinetics, Pharmacodynamics, Therapeutic Drug Monitoring, and Multiomic Systems Biology.Pharmaceutics · 2026Review
- Multi-target-directed drugs: new additions in 2025 and post-marketing safety surveillance of drugs marketed in 2022-2024.Pharmacological reports : PR · 2026Review
- Review
- Between Chemical Simplicity and Biological Complexity: In Silico Profiling of Butyrolactones I and III as Potential Multi-Target Drug Candidates.Current issues in molecular biology · 2026Article
- Medicinal Chemistry Perspectives on Drug Repurposing: Innovative Approaches and Therapeutic Breakthrough.Therapeutic innovation & regulatory science · 2026Review
- ReLink-PyB: an adapted REINVENT-based framework for non-DSM PfDHODH inhibitor discovery.Scientific reports · 2026Article
- Interpreting the Black Box: Interpretable Machine Learning and Systems Pharmacology in Small-Molecule Therapeutics.Pharmaceutics · 2026Review
- Broad-spectrum antiviral potential of vitexin and isovitexin from Jatropha integerrima: in vitro cytoprotective effects and in silico insights.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Review
- Beta-caryophyllene mitigates high fat diet-induced testicular dysfunctions by targeting JNK/ERK-1 and JAK-1/STAT-3 pathways in rats.Scientific reports · 2026Article
- AI and network biology for rational polypharmacology in signaling drug design: a review.NPJ precision oncology · 2026Review
- Generative Artificial Intelligence Transitions Pharmaceutical Development from Empirical Screening to Predictive Molecular Design and Clinical Trial Optimization.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Large Library Docking for Polypharmacology.Journal of medicinal chemistry · 2026Article
- Distributed Pharmacodynamic Architecture in Multi-Component Herbal Formulations: A Flux-Based Framework for Redox-Heterogeneous Diseases.Pharmaceutics · 2026Review
- From Polyphenols to Prodrugs: Bridging the Blood-Brain Barrier with Nanomedicine and Neurotherapeutics.International journal of molecular sciences · 2026Review
- Liver-pancreas communication in disease and drug development.Acta pharmaceutica Sinica. B · 2026Review
- Integrated Computer-Aided Drug Design: Advances in GPCR Natural Ligand Discovery.Cell biochemistry and biophysics · 2026Review
- Design, Synthesis, and Biological Evaluation of Novel Acetylcholinesterase and β-Secretase 1 Inhibitors.International journal of molecular sciences · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Polypharmacology, the rational design of small molecules that act on multiple therapeutic targets, offers a transformative approach to overcome biological redundancy, network compensation, and drug resistance. This review outlines the scientific rationale for polypharmacology, highlighting its success across oncology, neurodegeneration, metabolic disorders, and infectious diseases. Emphasis is placed on how polypharmacological agents can synergize therapeutic effects, reduce adverse events, and improve patient compliance compared to combination therapies. We also explore how computational methods-spanning ligand-based modeling, structure-based docking, network pharmacology, and systems biology-enable target selection and multi-target ligand prediction. Recent advances in artificial intelligence (AI), particularly deep learning, reinforcement learning, and generative models, have further accelerated the discovery and optimization of multi-target agents. These AI-driven platforms are capable of de novo design of dual and multi-target compounds, some of which have demonstrated biological efficacy in vitro. Finally, we discuss the integration of omics data, CRISPR functional screens, and pathway simulations in guiding multi-target design, as well as the challenges and limitations of current AI approaches. Looking ahead, AI-enabled polypharmacology is poised to become a cornerstone of next-generation drug discovery, with potential to deliver more effective therapies tailored to the complexity of human disease.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.