Recent Research on Biomimetic Chromatography, QSAR and Chemoinformatics in Molecular Modeling and Drug Design
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 October 2025
Special Issue Editor
Interests: liquid chromatography; planar chromatography lipophilicity; QRARs; QSARs; pharmacokinetics; chemometrics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The search for new bioactive substances with desirable properties is a challenge that modern science will face. The aim is to improve the quality and length of human life and increase agricultural productivity without undesirable side effects, while preserving environmental biodiversity and preventing biodegradation. The capabilities and advantages of biomimetic chromatography make it an important in vitro technique to support the testing and modelling of bioactive compounds. In combination with in silico methods such as QSAR and/or QRAR and chemometrics, it enables the prediction of the physicochemical, biological and pharmacokinetic properties of bioactive substances. Such studies are used to obtain the most promising and representative structures that can be further used to design and enhance the success of drug discovery. Predicting mechanisms of action and the molecular factors influencing them provides valuable clues for the design and optimization of lead compounds. These innovative combined investigations offer an alternative to highly unethical animal testing and reduce not only costs but also the time required for testing.
This Special Issue focuses on the application of various biomimetic chromatographic techniques, molecular simulation and related computational methods to the drug discovery process, including virtual screening. As IJMS is a journal of molecular science, pure clinical studies are not suitable for this journal. However, clinical or pure model submissions with biomolecular experiments are welcome.
Dr. Małgorzata Janicka
Guest Editor
Manuscript Submission Information
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Keywords
- biomimetic chromatography
- QSARs
- QRARs
- molecular modelling
- chemoinformatics
- pharmacokinetics
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