Computation-Driven Discovery of Modern Small-Molecule Therapeutics: From Enzyme Inhibition to Targeted Protein Degradation
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "AI in Drug Development".
Deadline for manuscript submissions: 20 September 2026 | Viewed by 270
Special Issue Editor
Interests: medicinal chemistry; drug design; molecular dynamics simulation; molecular docking; organic synthesis
Special Issue Information
Dear Colleagues,
With the rapid evolution of structural biology, artificial intelligence, and molecular simulation technologies, computational strategies have become indispensable across the modern drug discovery pipeline—from target identification and mechanistic studies (e.g., enzyme inhibition) to the rational design of emerging therapeutic modalities such as targeted protein degradation (e.g., PROTACs and molecular glues).
This Special Issue aims to highlight the transformative impact of computational approaches in accelerating the discovery and development of small-molecule therapeutics. We welcome contributions featuring advanced computational methodologies, including but not limited to molecular docking, free-energy calculations, machine learning-driven virtual screening, multi-scale modeling, molecular dynamic simulation, quantum chemical calculations, and AI-based drug design. Studies that integrate computational predictions with experimental validation are particularly encouraged.
The goal of this Special Issue is to provide a platform for disseminating cutting-edge research that bridges computation, chemistry, and biology, thereby fostering the development of next-generation therapeutic molecules.
Dr. Yudibeth Sixto-López
Guest Editor
Manuscript Submission Information
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Keywords
- computer-aided drug design
- small-molecule drugs
- enzyme inhibition
- PROTACs
- molecular docking
- molecular dynamics simulation
- artificial intelligence in drug design
- virtual screening
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