Recent Advances in Drug Delivery Using AI and Machine Learning

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Drug Delivery and Controlled Release".

Deadline for manuscript submissions: 31 December 2025 | Viewed by 1064

Special Issue Editors


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Guest Editor
Pharmaceutical Sciences Division, School of Pharmacy, University of Wisconsin-Madison, Madison, WI 53705, USA
Interests: injectables; polymeric nanotechnology; polymeric micelles; polymeric complexes; polymeric bioconjugates; PEGylation

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Guest Editor
Division of Molecular Pharmaceutics and Drug Delivery College of Pharmacy, University of Texas at Austin, Austin, TX 78712, USA
Interests: inhalation delivery; formulation engineering; transdermal delivery; device engineering

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Guest Editor
Biomedical Engineering Department, Duke University, Durham, NC 27708, USA
Interests: drug encapsulation and delivery; organic synthesis; nano formulations

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Guest Editor
Biomedical Engineering Department, Duke University, Durham, NC 27708, USA
Interests: drug delivery and nanomedicine; active machine learning; gut microbiome

Special Issue Information

Dear Colleagues,

The evolving landscape of drug delivery has seen significant advancements with the emergence of nanoparticle-based systems, offering improved solubility, stability, and targeted therapeutic action. However, traditional development approaches often face challenges, such as inefficient drug loading, unpredictable release kinetics, and off-target effects. Integrating artificial intelligence (AI) and machine learning (ML) into nanoparticle-based drug delivery has the potential to overcome these limitations by enabling precise formulation design, optimizing nanoparticle properties, and personalizing drug release strategies.

AI/ML-driven methodologies facilitate data-driven decision-making, accelerate the discovery of novel nanoparticle formulations, and enhance real-time monitoring of drug delivery performance. These tools have been successfully applied to various nanoparticle platforms, including lipid-based nanoparticles, polymeric carriers, inorganic nanoparticles, and hybrid systems, offering new avenues for controlled and efficient drug delivery.

In this Special Issue, we invite researchers to submit original research articles, reviews, and short communications focusing on AI- and ML-integrated nanoparticle-based drug delivery systems. Contributions exploring predictive modeling of nanoparticle interactions, optimization of carrier design, AI-guided formulation strategies, and novel applications of computational tools in nanomedicine are particularly welcome.

Prof. Dr. Glen S. Kwon
Prof. Dr. Hugh D. C. Smyth
Dr. Chinmay S. Potnis
Dr. Rebeca T. Stiepel
Guest Editors

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Keywords

  • nanoparticle drug delivery
  • artificial intelligence (AI)
  • machine learning (ML)
  • predictive modelling
  • targeted drug delivery
  • nanomedicine
  • excipient optimization
  • personalized drug formulations
  • computational drug design
  • AI-driven drug development

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Published Papers (1 paper)

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Review

30 pages, 1074 KB  
Review
Explainable Artificial Intelligence: A Perspective on Drug Discovery
by Yazdan Ahmad Qadri, Sibhghatulla Shaikh, Khurshid Ahmad, Inho Choi, Sung Won Kim and Athansios V. Vasilakos
Pharmaceutics 2025, 17(9), 1119; https://doi.org/10.3390/pharmaceutics17091119 - 27 Aug 2025
Viewed by 759
Abstract
The convergence of artificial intelligence (AI) and drug discovery is accelerating the pace of therapeutic target identification, refining of drug candidates, and streamlining processes from laboratory research to clinical applications. Despite these promising advances, the inherent opacity of AI-driven models, especially deep-learning (DL) [...] Read more.
The convergence of artificial intelligence (AI) and drug discovery is accelerating the pace of therapeutic target identification, refining of drug candidates, and streamlining processes from laboratory research to clinical applications. Despite these promising advances, the inherent opacity of AI-driven models, especially deep-learning (DL) models, poses a significant “black-box" problem, limiting interpretability and acceptance within the pharmaceutical researchers. Explainable artificial intelligence (XAI) has emerged as a crucial solution for enhancing transparency, trust, and reliability by clarifying the decision-making mechanisms that underpin AI predictions. This review systematically investigates the principles and methodologies underpinning XAI, highlighting various XAI tools, models, and frameworks explicitly designed for drug-discovery tasks. XAI applications in healthcare are explored with an in-depth discussion on the potential role in accelerating the drug-discovery processes, such as molecular modeling, therapeutic target identification, Absorption, Distribution, Metabolism, and Excretion (ADME) prediction, clinical trial design, personalized medicine, and molecular property prediction. Furthermore, this article critically examines how XAI approaches effectively address the black-box nature of AI models, bridging the gap between computational predictions and practical pharmaceutical applications. Finally, we discuss the challenges in deploying XAI methodologies, focusing on critical research directions to improve transparency and interpretability in AI-driven drug discovery. This review emphasizes the importance of researchers staying current on evolving XAI technologies to realize their transformative potential in fully improving the efficiency, reliability, and clinical impact of drug-discovery pipelines. Full article
(This article belongs to the Special Issue Recent Advances in Drug Delivery Using AI and Machine Learning)
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