Advances in Small Molecule Inhibitor-Based Drug Discovery Through Computational Chemistry
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Bioorganic Chemistry".
Deadline for manuscript submissions: 3 November 2025 | Viewed by 18
Special Issue Editors
Interests: drug discovery; medicinal chemistry; computational chemistry; natural inhibitors; antiviral; bio-based polymers
Interests: nanocomposite; elastomer; silicon dioxide; pharmaceutical chemistry; carbon; green chemistry; molecular docking; graphite
Special Issue Information
Dear Colleagues,
The discovery and development of small molecule inhibitors remains a cornerstone of modern pharmacology, offering targeted therapeutic strategies across a wide range of diseases. In recent years, computational chemistry has emerged as a powerful ally in accelerating and refining this process. This Special Issue aims to highlight recent advances in the design, optimization, and validation of small molecule inhibitors using computational methodologies. Its contributions will explore a range of in silico approaches, including molecular docking, structure-based drug design, ligand-based screening, molecular dynamics simulations, quantum mechanics/molecular mechanics (QM/MM) techniques, and machine learning-based models. Emphasis will be placed on integrative strategies that bridge computational predictions with experimental validation, as well as on case studies demonstrating successful translation from virtual hits to biologically active compounds. By gathering cutting-edge research from academia and industry, this Special Issue seeks to provide a comprehensive overview of how computational chemistry is reshaping drug discovery pipelines—enhancing efficiency, reducing costs, and enabling the rational design of more selective and potent inhibitors. We invite original research articles, reviews, and perspectives that showcase methodological innovations, novel applications, and interdisciplinary collaborations at the interface of computational science and medicinal chemistry.
Dr. Davide Gentile
Dr. Vincenzina Barbera
Guest Editors
Manuscript Submission Information
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Keywords
- drug discovery
- medicinal chemistry
- molecular modeling
- natural inhibitors
- antiviral
- small inhibitors
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