Computational Modeling of Protein Targets & Therapeutic 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 24
Special Issue Editor
Interests: biophysics; bioengineering; chemistry; drug discovery; computer-aided drug design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
We invite submissions of original research, reviews, short communications, and perspectives for our Special Issue focusing on biophysics, medicinal chemistry, novel therapeutic agents, drug delivery systems, and computer-aided drug design (CADD). This issue aims to highlight the latest advancements in these fields, with particular emphasis on identifying new protein targets through homology modeling. We welcome studies that employ structural and functional analyses of biomolecules to uncover novel drug targets, leveraging computational approaches to predict protein structures, interactions, and functional sites. Additionally, we encourage research that integrates artificial intelligence (AI) and machine learning (ML) into homology modeling to enhance the accuracy and efficiency of protein target identification. By showcasing innovative methodologies and collaborative approaches, this issue aims to enhance the rational design and optimization of therapeutic agents, cutting-edge drug delivery systems, and structure-activity relationships. Our objective is to emphasize studies that connect foundational biophysical and computational insights with practical applications in drug discovery and development. We invite contributions from researchers in biophysics, computational biology, medicinal chemistry, pharmacology, and related disciplines to promote innovation and expedite the translation of scientific discoveries into therapeutic solutions. Manuscripts should be submitted through the online system per journal guidelines. We look forward to your pioneering contributions.
Dr. Whelton Miller
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.
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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
- biophysics
- chemistry
- drug discovery
- computer-aided drug design
- protein target
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