Advances in Computational Approaches for the Discovery of Therapeutics and Personalized Medicine
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".
Deadline for manuscript submissions: closed (30 June 2025) | Viewed by 1231
Special Issue Editor
Interests: protein folding; dynamics and allostery; protein-protein interaction; small molecule; peptide and aptamer design; method development for drug discovery; multiscale modeling and dynamics
Special Issue Information
Dear Colleagues,
The rational design of synthetic molecules for treating human diseases is a cornerstone of modern medicine. Yet, the diversity and complexity of biological systems, combined with the vastness of chemical space, make designing therapeutic agents challenging. High-throughput computational pipelines can complement experimental screening assays by prioritizing drug candidates or optimizing existing molecules, thereby accelerating bench-to-bedside programs. This Special Issue aims to highlight the cutting-edge advances in computational methods for the discovery of therapeutics, address the challenges faced in the field, and identify untapped potentials for future development.
Research topics of interest include the following:
- High-throughput virtual screening methods for the target-specific discovery of small molecules.
- Drug discovery for challenging targets, e.g., transcription factors and intrinsically disordered proteins.
- Computational approaches for lead optimization.
- Design of biologics, e.g., monoclonal antibodies, antibody–drug conjugates, PROTACs, aptamers, CAR-T, and gene therapy agents.
- Design of effective drug delivery agents.
- Prediction of bioavailability and off-target effects.
We seek to cover both traditional computational methods applying structural biology, molecular force fields, and empirical models, as well as the emerging field of ML/AI-driven approaches. Original research articles and comprehensive reviews that summarize cutting-edge research and the key challenges in this area are welcome. Researchers from both academia and industry are invited to contribute to this Special Issue.
Dr. Supriyo Bhattacharya
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 250 words) can be sent to the Editorial Office for assessment.
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. Biomolecules 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 2700 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
- high-throughput virtual screening
- CADD
- machine learning
- biologics design
- off-target effect prediction
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