Benchmarking of Modeling and Informatic Methods in Molecular Sciences
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: 30 June 2025 | Viewed by 124
Special Issue Editor
Interests: computer aided drug design; molecular docking; QSAR; pharmacophore modeling; virtual screening; structural bioinformatics; molecular modeling; machine learning; G protein-coupled receptors (GPCRs); medicinal chemistry
Special Issue Information
Dear Colleagues,
Modeling and informatic methods are commonly applied in research in areas such as drug discovery, chemical biology, macromolecular engineering and design, genome analysis and annotation, and in the design of nanomolecular structures. Numerous software applications and web-based tools are available for specific modeling or informatic tasks. Rigorous comparisons of the results extracted via these available methods made against each other and against results from appropriate experiments are essential benchmarking tasks that help determine which method will provide the most accurate results in different application areas, discern the influence of user selection operational parameters on the quality of the results obtained, and inform the selection of the most accurate software application or tool in future research studies. Contributions to this Special Issue will provide rigorous benchmarking results to guide the selection of modeling and informatic methods for future research in the molecular sciences.
Prof. Dr. Abby Parrill
Guest Editor
Manuscript Submission Information
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Keywords
- modeling
- informatics
- simulation
- benchmarking
- performance comparison
- modeling method evaluation
- informatic method evaluation
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