Computational Biomimetics Methods in Drug Design: Theory, Applications, and Future Directions

A special issue of Biomimetics (ISSN 2313-7673). This special issue belongs to the section "Development of Biomimetic Methodology".

Deadline for manuscript submissions: 20 December 2026 | Viewed by 2230

Special Issue Editors


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Department of Electrical Engineering and Information Technology, George Emil Palade University of Medicine, Pharmacy, Science and Technology of Targu Mures, 540142 Targu Mures, Romania
Interests: nature-inspired computational methods; data analytics intelligence; artificial intelligence; data science; applied statistics; bioinformatics; medical informatics; prediction; machine learning; artificial intelligence in drug discovery
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Guest Editor
Department of Software Engineering, Faculty of Engineering, Firat University, Elazig, Turkey
Interests: artificial intelligence; machine learning; deep learning; data science; drug–drug interaction prediction

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Guest Editor
Faculty of Electrical Engineering and Computer Science, University of Maribor, Koroška cesta 46, 2000 Maribor, Slovenia
Interests: differential evolution; multiobjective optimization; evolutionary robotics; artificial life; cloud computing
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Computational biomimetics (CB) methods developed in the frame of artificial intelligence (AI) and machine learning (ML) are rapidly evolving technologies that are transforming various industries. CB enables machines/systems to exhibit human-like intelligence, offering these machines many opportunities to learn from experience. This Special Issue aims to explore the theoretical foundations, broad range of applications, and future directions of CB. Theoretical research can include ideas such as new algorithms and optimization techniques, while applications can range from drug design to discovery. Additionally, topics on ethics and security aim to enhance societal impact and the reliability of CB drug design and discovery. This Special Issue seeks to uncover the potential and limitations of CB, encouraging innovative research and applications in the field of interest.

Content:

The purpose of this Special Issue is to discuss recent advancements and innovative applications in the fields of computational biomimetics. With a broad scope, it will cover the application of CB across various disciplines related to drug discovery and design. Topics may include the following:

  • Drug discovery;
  • Drug design;
  • Bioinformatics;
  • Nature-inspired computational methods;
  • Deep learning and neural networks;
  • Natural language processing;
  • AI-driven process mining;
  • Neural networks;
  • Computer vision and image processing;
  • AI applications in healthcare and bioinformatics;
  • Autonomous systems and robotics;
  • Ethics and security in AI and ML;
  • Big data analytics and data mining;
  • AI-driven decision support systems;
  • AI and ML in education.

This Special Issue aims to encourage academics, researchers, and industry professionals to conduct in-depth research and share their findings on the theory, application, and future directions of CB.

Prof. Dr. Laszlo Barna Iantovics
Dr. Fatih Ozyurt
Dr. Aleš Zamuda
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Biomimetics is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • drug discovery
  • drug design
  • bioinformatics
  • nature-inspired computational methods
  • deep learning and neural networks
  • natural language processing
  • AI-driven process mining
  • neural networks
  • computer vision and image processing
  • AI applications in healthcare and bioinformatics
  • autonomous systems and robotics
  • ethics and security in AI and ML
  • big data analytics and data mining
  • AI-driven decision support systems
  • AI and ML in education

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Published Papers (1 paper)

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Review

29 pages, 2855 KB  
Review
Advancing Drug–Drug Interaction Prediction with Biomimetic Improvements: Leveraging the Latest Artificial Intelligence Techniques to Guide Researchers in the Field
by Ridwan Boya Marqas, Zsuzsa Simó, Abdulazeez Mousa, Fatih Özyurt and Laszlo Barna Iantovics
Biomimetics 2026, 11(1), 39; https://doi.org/10.3390/biomimetics11010039 - 5 Jan 2026
Viewed by 1761
Abstract
Drug–drug interactions (DDIs) can cause adverse reactions or reduce the efficiency of a drug. Using computers to predict DDIs is now critical in pharmacology, as this reduces risks, improves drug outcomes and lowers healthcare costs. Clinical trials are slow, expensive, and require a [...] Read more.
Drug–drug interactions (DDIs) can cause adverse reactions or reduce the efficiency of a drug. Using computers to predict DDIs is now critical in pharmacology, as this reduces risks, improves drug outcomes and lowers healthcare costs. Clinical trials are slow, expensive, and require a lot of effort. The use of artificial intelligence (AI), primarily in the form of machine learning (ML) and its subfield deep learning (DL), has made DDI prediction more accurate and efficient when handling large datasets from biological, chemical, and clinical domains. Many ML and DL approaches are bio-inspired, taking inspiration from natural systems, and are considered part of the broader class of biomimetic methods. This review provides a comprehensive overview of AI-based methods currently used for DDI prediction. These include classical ML algorithms, such as logistic regression (LR) and support vector machines (SVMs); advanced DL models, such as deep neural networks (DNNs) and long short-term memory networks (LSTMs); graph-based models, such as graph convolutional networks (GCNs) and graph attention networks (GATs); and ensemble techniques. The use of knowledge graphs and transformers to capture relations and meaningful data about drugs is also investigated. Additionally, emerging biomimetic approaches offer promising directions for the future in designing AI models that can emulate the complexity of pharmacological interactions. These upgrades include using genetic algorithms with LR and SVM, neuroevaluation (brain-inspired model optimization) to improve DNN and LSTM architectures, ant-colony-inspired path exploration with GCN and GAT, and immune-inspired attention mechanisms in transformer models. This manuscript reviews the typical types of data employed in DDI (pDDI) prediction studies and the evaluation methods employed, discussing the pros and cons of each. There are useful approaches outlined that reveal important points that require further research and suggest ways to improve the accuracy, usability, and understanding of DDI prediction models. Full article
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