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 207
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
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Keywords
- molecular modeling
- molecular properties
- structure–activity relationships
- QSAR
- prediction
- drug design
- materials science
- virtual screening
- in-silico synthesis
- computational chemistry
- cheminformatics
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