Computational Drug Design
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 30 June 2026
Special Issue Editor
Interests: computational chemistry; chemical reactions; molecular interaction; chemical bonding
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational methods have become indispensable tools for the rational and efficient design of therapeutic agents targeting a wide range of diseases. This Special Issue will showcase recent advances and emerging methodologies in and successful applications of computational approaches in modern drug discovery. Topics of interest include, but are not limited to, structure-based and ligand-based drug design, AI-driven methodologies, quantum mechanical (QM) and QM/MM modeling, molecular docking, molecular dynamics simulations, free-energy calculations, and pharmacophore modeling.
In addition to studies on protein–ligand interactions, this Special Issue welcomes research addressing enzyme inhibition and induction, drug–drug interactions, and other mechanistic aspects of pharmacological activity. By integrating theoretical developments with practical applications, this Special Issue will provide a comprehensive overview of how computational strategies are transforming and accelerating the discovery of safe, selective, and effective drug candidates.
Prof. Dr. Hajime Hirao
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.
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-based drug design
- molecular docking
- molecular dynamics simulations
- QM/MM calculations
- pharmacophore modeling
- cheminformatics
- ADMET prediction
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.
