Computational Tools for Drug Discovery in Veterinary and Biomedical Sciences
A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Biomedical Engineering".
Deadline for manuscript submissions: 20 February 2026
Special Issue Editor
Interests: zoonotic diseases; antimicrobial resistance; computer-aided drug discovery; bioinorganic chemistry; One Health
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Advances in computational technologies are transforming drug discovery across veterinary and biomedical sciences. This Special Issue explores how in silico tools accelerate the identification and optimization of novel therapeutics targeting infectious diseases, antimicrobial resistance, parasitic infections, and zoonoses. From molecular docking and pharmacophore modeling to molecular dynamics simulations and AI-driven virtual screening, these approaches enable cost-effective and efficient exploration of the chemical space. The integration of ADMET prediction platforms, network pharmacology, and machine learning further enhances our ability to design safer and more effective compounds. Importantly, computational methods support One Health strategies by facilitating cross-species drug development and improving translational relevance. This Special Issue will highlight innovative studies applying computational pipelines to veterinary pathogens and neglected diseases, illustrating how digital tools can bridge the gap between laboratory research and clinical application. Contributions should also address challenges such as model validation, data quality, and the need for robust experimental confirmation. By showcasing interdisciplinary applications, this Special Issue aims to inspire the broader adoption of computational drug discovery in veterinary medicine and underscore its pivotal role in developing next-generation therapeutics that safeguard both animal and human health.
Dr. Manos Vlasiou
Guest Editor
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 100 words) can be sent to the Editorial Office for announcement on this website.
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Keywords
- computational drug discovery
- veterinary pharmacology
- molecular docking
- One Health
- virtual screening
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