Drugs—from Chemical Structure to Biological Activity
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 30 July 2025 | Viewed by 64
Special Issue Editor
Interests: radiochemistry; PET imaging; medicinal chemistry; synthetic organic chemistry; photochemistry; c-h annulation; c-c and c-n bond forming reactions; cycloaddition reactions; computational chemistry; molecular modeling
Special Issue Information
Dear Colleagues,
The process of creating and identifying new medications is a lengthy and costly undertaking, with a drug typically taking 15 years and USD 2 billion to reach the market. The early phases of drug discovery contribute significantly to the higher failure rate observed during clinical development. The initial transformation from chemical structure to pharmacological activity is a complex, multifaceted stage in drug development. This stage involves analyzing structure–activity relationships to enable researchers to make well-informed conclusions when altering molecules, anticipate potential off-target effects, and engineer drugs with improved efficacy and safety profiles. Advanced techniques such as quantitative structure–activity relationship and artificial intelligence-driven approaches are continuously employed in this process. Furthermore, the ongoing refinement of chemical structures through lead optimization to improve target selectivity, solubility, and stability is crucial, with advanced strategies employed, such as structure-based drug design and fragment-based approaches. A critical stage in this process focuses on examining pharmacokinetic properties, particularly ADME, which is essential in understanding dosing regimens and drug–drug interactions. Moreover, high-throughput screening enables the swift evaluation of extensive compound collections against particular targets or cellular mechanisms.
We are organizing a Special Issue entitled "Drugs—from Chemical Structure to Biological Activity". We invite submissions focusing on structure–activity relationships, structure-based and fragment-based drug design, high-throughput screening, hit molecule selection, lead optimization, and computational study involving the analysis/screening of molecule descriptors. Studies that enhance the ADME properties of existing or potential drugs are also welcome. Additionally, we value review articles that compile published research and identify new research directions.
We anticipate your contributions and express our gratitude in advance.
Dr. Sravani Sana
Guest Editor
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Keywords
- hit molecule
- lead optimization
- drug design
- virtual screening
- molecule descriptors
- structure–activity relationship
- pharmacokinetic/ADME profile
- in vitro biological activity
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