Exploring Molecular Properties Through Molecular Modeling
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 24
Special Issue Editor
Interests: the QSAR field of molecular property prediction; new mathematical methods; chemometric algorithms; quantitative structure-activity relationships (QSAR); quantitative structure-property relationships (QSPR); quantum chemistry;
Special Issue Information
Dear Colleagues,
One of the most promising fields in modern chemistry is molecular modeling. The concept is broad and has a significant impact on many areas, such as drug design, materials science, and biological modeling, among others. Furthermore, its applicability ranges from small-scale systems to large biological environments. In short, the main advantages of molecular modeling have been gradually proven: from the basic description of molecules, physicochemical properties can be designed, and, even more importantly, sophisticated structure–activity relationships can be predicted and interpreted. Modern and successful molecular modeling technologies exhibit the powerful ability to predict property values before chemical synthesis. This Special Issue is dedicated to presenting the state of the art in molecular modeling, showcasing both the variety of modern techniques that drive the methodology and the range of useful results that can be achieved.
Prof. Dr. Emili Besalu
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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
- molecular modeling
- molecular properties
- structure–activity relationships
- QSAR
- prediction
- drug design
- materials science
- virtual screening
- in-silico synthesis
- computational chemistry
- cheminformatics
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.
