Drug Design via Structure–Activity Relationships
A special issue of Biomedicines (ISSN 2227-9059). This special issue belongs to the section "Drug Discovery, Development and Delivery".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 173
Special Issue Editor
Interests: computational drug design; protein structure prediction; molecular docking and dynamics; structure–function analysis; protein engineering
Special Issue Information
Dear Colleagues,
The integration of structural biology with structure–activity relationship (SAR) analysis has increasingly played important role in modern drug design. Structural biology provides detailed three-dimensional information regarding drug targets, while SAR analysis reveals how chemical modifications influence biological activity; combining these facilitates more rational and data-driven decision making, supporting the entire drug discovery pipeline, from target identification and hit discovery to lead optimization. This Special Issue aims to highlight state-of-the-art computational and structural methodologies that advance our understanding of how molecular structure governs biological activity. The contributions are expected to address one or more of the following areas: protein structure prediction and validation for drug discovery, molecular docking and the molecular dynamics-based refinement of ligand–target interactions, detailed structure–function analysis of binding sites, and the application of binding free energy and kinetics-informed models to guide rational design. Studies involving protein engineering and mutational analyses that provide mechanistic insight into selectivity and activity are also within the scope of this Special Issue. Furthermore, it welcomes integrative workflows that combine computer simulations with artificial intelligence, experimental validation or translational relevance, each viewed as providing great added value. Submissions should emphasize methodological rigor, reproducibility, and the practical impact of structure-guided SAR on hit identification, lead optimization, and therapeutic development.
Dr. Saharuddin Bin Mohamad
Guest Editor
Manuscript Submission Information
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Keywords
- structure–activity relationship (SAR)
- structure-based drug design
- protein structure prediction
- molecular docking
- molecular dynamics simulation
- binding free energy calculations
- protein engineering
- artificial intelligence in drug discovery
- structure–function analysis
- computational drug design
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