Artificial Intelligence in Drug Discovery, Pharmaceutical Processes, and Drug Delivery

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Pharmaceutical Technology, Manufacturing and Devices".

Deadline for manuscript submissions: 10 June 2026 | Viewed by 1243

Special Issue Editors

Special Issue Information

Dear Colleagues,

The integration of Artificial Intelligence (AI) into pharmaceutical sciences is transforming the way therapeutics are discovered, developed, and delivered. AI-driven strategies are accelerating drug discovery through predictive modeling, molecular design, target identification, and data-guided optimization of candidate compounds. In pharmaceutical processes, machine learning and advanced analytics are enhancing manufacturing efficiency, improving quality control, and supporting real-time decision-making within complex production workflows. At the same time, AI is redefining drug delivery by enabling intelligent formulation design, personalized delivery systems, and optimized routes of administration based on patient-specific parameters.

This Special Issue invites original research articles, reviews that highlight cutting-edge advancements and practical applications of AI across the entire pharmaceutical pipeline. Contributions exploring computational methodologies, experimental validation, translational approaches, regulatory considerations, and ethical implications are especially encouraged. The objective is to provide an interdisciplinary platform showcasing the emerging potential of AI to reshape modern pharmaceutics and improve therapeutic outcomes.

We look forward to receiving your contributions.

Dr. Lisa Marinelli
Dr. Ivana Cacciatore
Guest Editors

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Keywords

  • Artificial Intelligence
  • machine learning
  • deep learning
  • drug discovery
  • computational drug design
  • pharmaceutical process development
  • predictive modeling
  • drug delivery systems
  • personalized medicine
  • formulation optimization
  • Quality-by-Design (QbD)

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Published Papers (1 paper)

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Review

39 pages, 1646 KB  
Review
Current Computational Approaches for the Discovery of Novel Anticancer Agents Targeting VEGFR and SIRT Signaling Pathways
by Aleksandra Ilic, Selma Zukic, Slavica Oljacic, Uko Maran, Katarina Nikolic and Marija Popovic-Nikolic
Pharmaceutics 2026, 18(2), 273; https://doi.org/10.3390/pharmaceutics18020273 - 22 Feb 2026
Cited by 1 | Viewed by 842
Abstract
Numerous scientific studies highlight the crucial role of common genetic and epigenetic factors in the development and progression of cancer. To deepen our understanding of how different VEGFR and epigenetic pathways interact in carcinogenesis, the current review examines novel therapeutic agents that target [...] Read more.
Numerous scientific studies highlight the crucial role of common genetic and epigenetic factors in the development and progression of cancer. To deepen our understanding of how different VEGFR and epigenetic pathways interact in carcinogenesis, the current review examines novel therapeutic agents that target various molecular mechanisms involved in this complex disease. Growing evidence from scientific studies suggests that VEGFR and epigenetic signaling pathways contribute to complex pathophysiological changes in cancer. Therefore, simultaneously targeting VEGFR and epigenetic factors, such as sirtuins, by developing dual inhibitors could provide more individualized therapeutic approaches with safer and more effective outcomes. In this context, Computer-Aided Drug Design (CADD) offers a comprehensive suite of bioinformatic, chemoinformatic, and chemometric approaches to design novel chemotypes of epigenetic dual-target inhibitors. This facilitates the efficient discovery of new drug candidates, enabling innovative treatments for these multifactorial diseases. The review also explores the detailed anticancer mechanisms by which VEGFR, SIRT, and dual-target inhibitors modify metastatic and tumorigenic properties, affect the tumor microenvironment, and regulate the immune response. Full article
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