Application of Computer Simulation in Drug Design
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 January 2026 | Viewed by 67
Special Issue Editors
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
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
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Special Issue Information
Dear Colleagues,
The growing power of computer simulations is reshaping the landscape of modern drug discovery. From early hit identification to lead optimization, in silico methods—including molecular docking, pharmacophore modeling, molecular dynamics simulations, and AI-driven algorithms—are becoming essential components in the development of novel small-molecule inhibitors (SMIs). These approaches provide efficient, cost-effective, and mechanistically insightful strategies for identifying and optimizing new therapeutic candidates.
This Special Issue aims to showcase recent advances and innovations in the application of computational simulations to drug design, with a particular emphasis on the rational discovery and optimization of SMIs. We encourage submissions of original research and comprehensive reviews exploring diverse computational techniques applied to various disease areas, including oncology, infectious diseases, and neurodegeneration.
Topics of interest include, but are not limited to, the following: virtual screening, structure-based drug design, molecular dynamics, AI/ML-assisted drug discovery, binding free-energy calculations, drug repurposing, and integrative strategies.
Our goal is to provide an up-to-date overview of how computer simulations are transforming drug design and to inspire collaborative efforts across disciplines that accelerate the development of effective therapeutics.
We look forward to receiving your contributions.
Dr. Alessia Bono
Prof. Dr. Antonino Lauria
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
- in silico
- drug design
- drug discovery
- molecular docking
- molecular dynamics simulations
- structure-based
- ligand-based
- virtual screening
- drug repurposing
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