Application of Metabolomics and Integrated Computing in Chemical Biology
A special issue of Biology (ISSN 2079-7737).
Deadline for manuscript submissions: 30 April 2026 | Viewed by 3967
Special Issue Editor
Special Issue Information
Dear Colleagues,
The use of modeling approaches has culminated in progressive advances in computational and chemical biology, which is envisaged to continuously advance experimental and computational science. Chemical biology studies will continue to be transformed by these advances. While advanced computation skills have long been at the core of training for the physical sciences, they are now becoming critical to the advancement of chemical biology as well. Computational chemical biologists are now leading modern programs that generate and process large datasets in the laboratory and in the field.
This Special Issue will focus on the application of metabolomics and computational modeling to bridge the gap between basic chemical biology and bioinformatics as well as software appreciation, in a way that will enhance ground-breaking discoveries by chemical biologists. It is anticipated that this Special Issue will address ideas that will generate new chemical entities (NCE) and novel active pharmaceutical ingredients (API) against debilitating disorders such as aging, diabetes and its secondary complications, cancer, central nervous system disorders, and microbial diseases, etc. Original research and review articles using computational methods such as molecular docking and advanced molecular dynamic simulations for NCE and API bioprospecting from natural biodiversity, and molecular networking for metabolomics are welcome. Consideration will also be given to papers combining computational and other experimental methods. The overarching objective is to present an up-to-date perspective of this interdisciplinary and insightful field that will benefit chemical biologists and other related fields. This is a Virtual Special Issue and articles will be published as they are accepted and then subsequently compiled in a Special Collection.
Potential topics and themes for consideration include, but are not limited to, the following:
- Application of metabolomics in quality profiling and characterization of plants and microbes.
- Bioactive molecule isolation from natural sources (microbes, plants, animals) and molecular docking.
- Computer-driven NCE/API design from plant and microbial secondary metabolites.
- Advanced molecular simulations for lead optimization and identification from secondary metabolites.
- Density functional theory (DFT) calculations for lead compounds.
- Integrated computational-system-based bioprospecting from natural sources for small molecules identification and development.
- Computational ligand- and structure-based rationale for API and NCE design.
- QSAR modeling and applications in bioprospecting from natural sources.
- Metabolite profiling using molecular networking dereplication methods.
Dr. Saheed Sabiu
Guest Editor
Manuscript Submission Information
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Keywords
- chemical biology
- computational biology
- metabolomics
- computational modeling
- new chemical entities (NCE)
- active pharmaceutical ingredients (API)
- characterization
- metabolite profiling
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