Computationally Guided Medicinal Chemistry: Molecular Modeling, Scaffold Design, and Multi-Target Drug Discovery
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 15 October 2026 | Viewed by 98
Special Issue Editors
Interests: rational drug development; molecular simulations; advanced methods for solvation mapping; natural products; biophysics; protein kinases; epigenetics
Special Issues, Collections and Topics in MDPI journals
2. Fondazione Umberto Veronesi (FUV), via Solferino 19, 20121 Milan, Italy
Interests: medicinal chemistry; computer-aided drug design; targeted cancer therapy; molecular modeling; drug development; in silico; breast cancer; design and synthesis; anticancer drug design
Special Issues, Collections and Topics in MDPI journals
Interests: natural and synthetic bioactive small molecules; computer-aided drug design; covalent inhibition; vectorial chemistry; antibiotic and anticancer therapies
Special Issues, Collections and Topics in MDPI journals
2. NBFC, National Biodiversity Future Center, Piazza Marina 61, 90133 Palermo, Italy
Interests: medicinal chemistry; computational approaches, computer-aided drug design; targeted cancer therapy; molecular modeling; drug development; in silico; breast cancer; design and synthesis; anticancer early drug discovery; covalent inhibition
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The growing integration of computational approaches into medicinal chemistry is reshaping the discovery and development of new therapeutic agents. Molecular modeling, chemoinformatics, and artificial intelligence now play a central role in guiding rational drug design. Their impact is particularly significant when computational predictions are integrated with experimental validation; however, advanced in silico methodologies alone are increasingly capable of providing deep mechanistic and predictive insights.
This Special Issue aims to highlight recent advances in computational medicinal chemistry, with a primary focus on innovative in silico approaches applied to drug discovery and optimization. Topics of interest include, but are not limited to, structure- and ligand-based drug design, virtual screening, molecular dynamics simulations, pharmacophore modeling, QSAR and machine learning approaches, scaffold design, binding free-energy calculations, drug repurposing, and polypharmacology.
We welcome original research articles, reviews, and overview papers that showcase state-of-the-art computational strategies. Contributions combining computational studies with chemical synthesis and/or biological evaluation are encouraged, particularly when the computational component represents the core and driving element of the work.
The goal of this Special Issue is to provide an up-to-date overview of how computational approaches are advancing modern medicinal chemistry, either independently or in synergy with experimental studies, and to foster interdisciplinary research that accelerates the discovery of effective and safe therapeutic agents.
We look forward to receiving your contributions.
Dr. Vassilios Myrianthopoulos
Dr. Alessia Bono
Dr. Annamaria Martorana
Prof. Antonino Lauria
Guest Editors
Manuscript Submission Information
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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. Molecules is an international peer-reviewed open access semimonthly 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
- rational drug design
- multi-target drug discovery
- drug repurposing
- scaffold design
- computer-aided drug design (CADD)
- molecular modeling
- predictive modeling
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