Peptide-Based Drug Discovery: Innovations and Breakthroughs
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 24
Special Issue Editor
Interests: medicinal chemistry; drug design; peptide chemistry; peptidomimetics; small molecules; structure–activity relationships studies; cysteine protease inhibitors; neurotensin analogues
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Peptide chemistry has emerged as a pivotal field in modern drug discovery, offering a versatile platform for the development of highly selective and potent therapeutic agents. Peptide-based compounds and their synthetic analogues, known as peptidomimetics, have demonstrated significant potential in modulating challenging biological targets, such as protein–protein interactions, enzyme inhibition, modulation of receptors, and allosteric sites, which are often inaccessible to small molecules.
Structure–activity relationship (SAR) studies are central to understanding the molecular determinants of bioactivity, and can direct the rational design of ligands with improved pharmacokinetic and pharmacodynamic profiles. Ligand-based and structure-based drug design, supported by computer-aided drug design (CADD) tools, enables more efficient and targeted exploration of chemical space. This strategy integrates traditional medicinal chemistry with cutting-edge computational strategies to accelerate the identification and optimization of hit molecules.
Furthermore, the incorporation of AI-driven drug-discovery methodologies, such as machine learning models for activity prediction, de novo design algorithms, and generative models, enhances predictive accuracy and decision-making throughout the drug development pipeline. These technologies facilitate the rapid screening of vast compound libraries and the identification of novel scaffolds with high therapeutic potential.
This Special Issue aims to collate research and review articles that focus on leveraging these multidisciplinary approaches for the development of peptide-based compounds. Structure–activity relationship (SAR) studies, studies on synthesis optimization, and biological investigations of both diagnostic and theranostic peptides and peptidomimetics are welcome. Articles that explore the development of novel amino acids, building blocks, and hydrogels, as well as NMR studies, in silico prediction studies, and investigations of fluorescent probes, will also be taken into consideration. We encourage multidisciplinary approaches that recognize the transformative potential of combining peptide chemistry with computational innovation to address unmet medical needs and accelerate the path from concept to clinic.
Dr. Santo Previti
Guest Editor
Manuscript Submission Information
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Keywords
- drug discovery
- peptide-based compounds
- peptidomimetics
- target modulation
- structure–activity relationship studies
- hit molecules
- AI-driven drug discovery
- ligand-based drug design
- structure-based drug design
- computer-aided drug design
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