New Structural, Biophysical and Computational Perspectives on the Use of Proteins in Drug Design and Discovery
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Biopharmaceuticals".
Deadline for manuscript submissions: 25 May 2026
Special Issue Editors
Interests: X-ray crystallography; biophysical and structural protein characterization; drug design
Special Issues, Collections and Topics in MDPI journals
Interests: method development and validation; electrochemical detection; proteomics; protein biomarkers
Special Issues, Collections and Topics in MDPI journals
Interests: X-ray crystallography; cryo-EM; biophysical and structural protein characterization; drug design; virtual screening; molecular dynamics simulations
Special Issue Information
Proteins are at the core of most biological processes and represent the primary targets for numerous therapeutic agents. Understanding their structure, dynamics, and interactions is therefore crucial for advancing modern drug discovery. High-throughput structural proteomics and other proteomics-based strategies play a key role at multiple levels, including target identification and validation, the prediction of drug toxicity, and the exploration of protein–protein and protein–ligand interactions.
In addition to classical experimental proteomics techniques (e.g., mass spectrometry), the rapid expansion of in silico approaches—such as bioinformatics, molecular modelling, and artificial intelligence (AI)—is transforming the way we analyse, predict, and design new bioactive compounds.
Following the significant interest generated by the first edition of this Special Issue, this second edition, entitled “Structural and Other Proteomics Approaches in Drug Discovery”, welcomes contributions from a wide range of disciplines. We invite the submission of original research and review articles that address experimental, computational, or integrative strategies that connect proteomics, structural biology, chemistry, computational approaches, and drug design. Studies exploring novel technologies, innovative workflows, or interdisciplinary perspectives are particularly encouraged to be submitted to this Special Issue.
We look forward to receiving your valuable contributions and showcasing cutting-edge research at the interface of proteomics and drug discovery.
Dr. Marino F. A. Santos
Dr. Luís Passarinha
Dr. João Paquete-Ferreira
Guest Editors
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.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- Artificial intelligence Bioinformatics Computational modelling Drug discovery and design Functional proteomics Mass spectrometry Molecular dynamics Protein–ligand interactions Structural proteomics Structural Biology Target identification and validation
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