Advanced Strategies in Drug Design and Development of Small Molecules as Therapeutic Agents

Dear Colleagues,

Despite the recent progress in drug research, there are still many concerns that need to be addressed in order to develop new and efficient therapeutics to overcome the side effects caused by conventional drugs.

Accordingly, the research of new active molecules is currently a compelling goal in medicinal chemistry. 

In recent decades, computational methods have become an essential and highly effective tool in drug design and development, allowing for significant advantages in terms of time and cost reduction and thus accelerating the entire drug discovery process.

This Special Issue aims to highlight current efforts towards innovative strategies for the design and development of small molecules, both of natural or synthetic origin, as drug candidates, with the aid of computational methods, such as molecular docking, virtual screening, pharmacophore modeling, QSAR modeling, and chemometric applications in forced degradation studies.

Its content will have to focus on advanced drug discovery approaches, including in silico identification of natural or synthetic therapeutic agents, structure–activity relationship definition, and the design of convenient synthetic strategies for new effective agents.

Reports on the biological and computational evaluation of newly synthesized small molecules as drug candidates or currently in clinical use will be considered as well.

Dr. Fedora Grande
Guest Editor

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