Computational Approaches in Pharmaceutical Chemistry: Challenges and Opportunities

Dear Colleagues,

Computational approaches have become indispensable in modern pharmaceutical chemistry, offering powerful strategies to accelerate and rationalize the drug discovery process. Computer-aided drug design (CADD) techniques enable the efficient identification and optimization of lead compounds, addressing both the scientific and economic challenges associated with new drug development. These methods span a wide spectrum, from ligand-based strategies such as pharmacophore modeling, 3D-QSAR, CoMFA, and CoMSIA, to structure-based drug design (SBDD) approaches that exploit high-resolution structural information of biological targets.

Recent advances have further expanded the computational toolkit, integrating molecular dynamics, free energy perturbation, machine learning, and de novo molecular generation. Hybrid methods, such as MD-QSAR models, have demonstrated enhanced predictive power by combining dynamic simulations with robust statistical modeling. Despite these advances, significant challenges remain, including the need for greater accuracy, transferability, and interdisciplinary expertise.

This Special Issue, “Computational Approaches in Pharmaceutical Chemistry: Challenges and Opportunities”, aims to highlight cutting-edge developments, critical assessments, and innovative applications of computational methods that are shaping the future of drug discovery. Contributions will showcase both methodological advances and case studies, providing insights into how computational chemistry can meet the evolving demands of pharmaceutical research.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but not limited to) the following:

• Virtual screening and lead identification;
• Rational drug design and lead optimization;
• Development and application of in silico approaches;
• Explanation of the mechanism of various proteins involved in various diseases;
• Application of advanced search methods.

Dr. Roberta Rocca
Guest Editor

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