From Electronic Structure to Application: Computational Insights into Bioactive and Functional Molecules
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: 15 January 2026 | Viewed by 1451
Special Issue Editor
Interests: organic synthesis; cycloaddition reaction; regio- and stereoselectivity; heterocycle chemistry; chromatography; spectroscopy; quantum–chemical calculation; density functional theory (DFT); molecular electron density theory (MEDT); nitroalkene; nitrodiene
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Special Issue Information
Dear Colleagues,
The search for new compounds with biological potential and the study of existing structures as drug candidates have become some of the most important tasks in modern chemistry. Currently, the fastest screening methods for evaluating the biological potential of molecules are techniques based on computational chemistry. Among these, the most popular and widely used include rule-based filtering, virtual high-throughput screening, similarity searching, molecular docking, and quantitative structure–activity relationships (QSAR).
With ongoing technological advancements, the use of in silico methods offers high predictive power. The results obtained help narrow down the scope of laboratory testing, which is often more time-consuming and requires specialized chemicals. Moreover, a thorough study of chemical compounds and an understanding of their electronic structure provide valuable insights not only for the medical industry but also for agrochemicals, electronics, and materials engineering.
Therefore, this Special Issue will focus on research concerning the structural properties of molecules based on reactivity descriptors, as well as their potential applications as biological agents and functional materials in various industries. In particular, we invite researchers to submit research and review articles on recent advances in this area.
Dr. Karolina Kula
Guest Editor
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Keywords
- molecular design
- molecular modeling
- substituent effect
- reactivity descriptors
- biological potential
- in silico study
- physicochemical properties
- ADME
- PASS
- QSAR
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