Hot Trends in Computational Drug Design
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 30 April 2026 | Viewed by 817
Special Issue Editor
Interests: computer-aided drug design; medicinal chemistry; molecular modeling; CNS agents; GPCRs
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computer-aided drug design has rapidly evolved over the past decade due to outstanding progress in artificial intelligence, big data analytics, and structural biology. These breakthroughs have revolutionized the way we see biological systems and design modern drugs. Approaches such as machine learning, quantum computing, and multiscale simulations facilitate and speed up drug discovery pipelines. Moreover, computer-aided drug design techniques are able to reduce the costs of drug design and discovery up to 50%.
This Special Issue aims to highlight recent progress and novel methodologies in computational drug design. We welcome contributions focusing on novel theoretical frameworks, algorithmic innovations, and practical applications in drug discovery and development.
In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:
- AI and machine learning in drug discovery;
- Molecular dynamics and docking simulations;
- Structure-based and ligand-based drug design;
- QSAR and cheminformatics;
- Virtual screening and pharmacophore modeling;
- De novo drug design techniques;
- Multi-target drug design and polypharmacology.
We look forward to receiving your contributions.
Prof. Dr. Agnieszka A. Kaczor
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. 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
- AI in drug discovery
- cheminformatics
- computational drug design
- machine learning
- molecular docking
- molecular dynamics simulations
- molecular modeling
- pharmacophore
- QSAR
- structure-based design
- virtual screening
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
