Recent Advances in Computer-Aided Drug Design
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 30 October 2025 | Viewed by 33
Special Issue Editor
Interests: computer-aided drug design; molecular modeling; cheminformatics; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computer-aided drug design (CADD) has been integral to the drug development process for several decades thus far. However, in recent years, with the accumulation of vast amounts of data, increasing computer power, and breakthroughs in the application of new techniques and methodologies, this field has advanced rapidly. In contrast, traditional in silico approaches continue to be extensively used, and the best practices of CADD should not be overlooked.
The purpose of this Special Issue is to highlight the development and recent applications of both traditional and innovative in silico approaches in drug discovery. These approaches and methods include, but are not limited to, the following: structure- and ligand-based drug design, virtual screening, quantitative structure–activity/property relationship (QSAR/QSPR), deep learning, and machine learning. We welcome reviews and research papers. We encourage research articles to (1) include a clear description of data curation when using large datasets for modelling and to (2) be reproducible (e.g., make the datasets and code available to other researchers, if applicable). Articles covering the interplay between in silico methods and experimental evaluation are also encouraged. Authors can also submit manuscripts covering the development of new methods and benchmarkings against current established tools/methods.
We look forward to your contribution.
Dr. Cleber Melo-Filho
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.
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Keywords
- computer-aided drug design (CADD)
- quantitative structure-activity/property relationship (QSAR/QSPR)
- cheminformatics
- virtual screening
- data curation
- in silico
- molecular docking
- machine learning
- deep learning
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