Virtual Screening in Modern Medicinal Chemistry
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 12425
Special Issue Editor
Interests: drug design; homology modeling; molecular docking calculations; virtual screening; 3D-QSAR analyses
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Drug discovery is a time-consuming and expensive process, usually carried out through rational design methods or HTS (high-throughput screening) of large libraries of compounds. This requires appropriate experimental models to evaluate and validate the therapeutic potential of new putative hit compounds and then specific biological assays and clinical trials to evaluate the safety and efficacy profiles of the discovered molecules. Much effort has been focused on rationalizing, speeding up, and lowering the costs of the drug discovery process. In this context, virtual screening (VS) is becoming an increasingly fast and inexpensive approach for identifying and selecting biologically active molecules targeting pharmaceutically relevant proteins. The rapid development of new tools to better understand the structure and function of proteins and their pathophysiological correlations has uncovered new promising targets to be exploited for the design and optimization of novel therapeutic approaches. Virtual screening relying on structure-based strategies opens up opportunities to speed up efforts in the search for novel drugs, addressing new challenges in the modern medicinal chemistry scenario. In addition, virtual screening represents a useful tool for performing effective drug repositioning for existing drugs in the market, with a remarkable reduction in the developmental costs of the whole drug discovery process. This Special Issue will cover all different aspects of virtual screening methodology and applications, leading to hit compounds or to optimized leads based on the structural knowledge of the target, including X-ray crystallography or homology modeling-based structures, or integrated bioinformatics pipelines for fast drug identification.
Dr. Elena Cichero
Guest Editor
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Keywords
- virtual screening
- orphan target
- GPCR
- bioinformatics
- drug repositioning
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