Artificial Intelligence in Structural Biology and Drug Discovery
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".
Deadline for manuscript submissions: 31 May 2026 | Viewed by 57
Special Issue Editor
Interests: mapping the substrate selection of enzymes; binding preferences of an interacting protein; protein–protein and enzyme–substrate interactions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Artificial intelligence is transforming drug discovery by accelerating insights across both structure- and sequence-based approaches. This Special Issue of Biomolecules highlights cutting-edge AI methods for protein structure prediction, refinement, and binding site detection, as well as machine learning strategies for docking and molecular dynamics used for drug discovery. Equally emphasized are sequence-based models for predicting binding partners and designing novel therapeutics, an approach compelling for targets lacking high-resolution structural data. By showcasing hybrid frameworks and translational case studies, the Special Issue explores how integrating sequence and structural information enables scalable, rapid, and experimentally validated therapeutic development, marking an exciting frontier in biomedical innovation.
Dr. Kyle Biggar
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
- protein structure prediction
- drug discovery
- molecular docking
- experimental validation
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