Structure-Based Design of Drugs and Other Bioactive Molecules
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: 30 September 2025 | Viewed by 58
Special Issue Editor
Interests: drug design; QSAR; molecular docking; virtual screening; homology modelling; molecular dynamics; GPCRs; metabolic diseases
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Designing a new drug might be a tough endeavor, which is even more demanding if this conceptual effort starts from scratch, but from time to time, some clear and pure assists are served by the inner molecular nature like its structure. It might be argued that structure is not everything, but it undoubtedly helps in the process of designing drugs. Indeed, high-quality information, accurate insights, and smart clues are the bread and butter for an accurate and rational novel and biologically active molecular entity design, endowing enhanced affinity, specificity, and efficacy. In such a fascinating scenario, this Special Issue calls for original research papers and reviews, as well as short communications, shedding light on up-to-date experimental and theoretical methodologies, including computational tools, crystallography, and spectroscopy, integrating a diverse set of structure-based approaches.
The focus will be paid to both new and leading findings and off-target predictions, as well as uncovering novel mechanisms of action, providing a comprehensive overview of the state of the art of molecular design for both medicinal chemistry and chemical biology.
Dr. Antonio Carrieri
Guest Editor
Manuscript Submission Information
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Keywords
- three-dimensional structure
- molecular descriptor
- molecular similarity
- database searching
- drug repositioning
- target fishing
- novel algorithm
- data prediction
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