Computational Drug Design

Dear Colleagues,

Computational methods have become indispensable tools for the rational and efficient design of therapeutic agents targeting a wide range of diseases. This Special Issue will showcase recent advances and emerging methodologies in and successful applications of computational approaches in modern drug discovery. Topics of interest include, but are not limited to, structure-based and ligand-based drug design, AI-driven methodologies, quantum mechanical (QM) and QM/MM modeling, molecular docking, molecular dynamics simulations, free-energy calculations, and pharmacophore modeling.

In addition to studies on protein–ligand interactions, this Special Issue welcomes research addressing enzyme inhibition and induction, drug–drug interactions, and other mechanistic aspects of pharmacological activity. By integrating theoretical developments with practical applications, this Special Issue will provide a comprehensive overview of how computational strategies are transforming and accelerating the discovery of safe, selective, and effective drug candidates.

Prof. Dr. Hajime Hirao
Guest Editor

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