New Horizons in Structure and AI-Based Drug Design
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 20 September 2026 | Viewed by 2621
Special Issue Editor
Interests: molecular modeling based drug discovery; artificial Intelligence (AI) based drug discovery; computer-aided drug design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Traditional drug discovery faces significant challenges, including high costs, long development timelines, and low success rates in clinical translation. These limitations highlight the urgent need for innovative approaches to accelerate and improve the efficiency of drug development. The convergence of structural biology and artificial intelligence (AI) has emerged as a transformative force, enabling researchers to overcome these barriers through advanced computational methods and data-driven insights.
This Special Issue focuses on cutting-edge advances in structure- and AI-based drug design, emphasizing molecular-level applications that bridge computational predictions with experimental validation. We welcome studies that leverage AI/ML algorithms, molecular dynamics simulations, and free energy calculations to address key challenges in drug discovery, such as target identification, binding mechanism elucidation, and lead optimization. By integrating these technologies, researchers can achieve unprecedented precision in designing small-molecule therapeutics, optimizing protein-ligand interactions, and predicting drug-like properties. We encourage submissions that demonstrate tangible impact, whether through novel methodologies or validated case studies targeting specific protein classes (e.g., kinases and GPCRs) or therapeutic areas.
Dr. Huiyong Sun
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 250 words) can be sent to the Editorial Office for assessment.
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Keywords
- artificial intelligence
- machine learning
- MD simulation
- free energy calculation
- drug design
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