Small Molecule Drug Discovery: Driven by In-Silico Techniques

Dear Colleagues,

Drug Discovery is a complex process that involves identifying molecules that can interact with specific biological targets in the body to produce therapeutic effects. The molecular structure of a drug plays a crucial role in determining its efficacy and safety. Small molecules are one type of drugs that are commonly used in medicine. They are typically synthesized chemically and are generally less complex than biologics. Generally, small molecules are designed to interact with specific targets involved in disease processes, such as enzymes or receptors. Often, they have a well-defined structure that allows them to bind to these targets with high specificity. This targeted binding can help minimize side effects by reducing the interaction of the drug with off-target molecules. The ability to design small molecules with specific structural features has revolutionized drug development, allowing for the creation of highly effective and safe drugs for a wide range of diseases. Moreover, the field of small-molecule drug design is a constantly developing area that benefits from advances in computational tools and methodologies. With the help of these tools, scientists can better design and optimize small-molecule drug candidates. In particular, ligand-based methods are critical tools for virtual screening, with pharmacophore modeling, 3D-QSARs, CoMSIA, and CoMFA being the most significant. By combining molecular dynamics and QSAR-computed descriptors, MD-QSAR models offer enhanced predictive power. Structure-based drug design is a highly specific, efficient, and rapid process that focuses on the 3D structure of a target protein and the disease knowledge at the molecular level. Recent advances in drug discovery, including molecular dynamics, free energy perturbation, machine learning, and de novo molecular generation, have revolutionized the field and opened exciting new possibilities for the future. This Special Issue aims to present the latest advances in the discovery, design, synthesis, and pharmacological evaluation of small molecules driven by computational approaches. This Special Issue will accept original research papers and high-quality reviews on the following topics:

• The design, synthesis, and identification of new small molecules;
• The discovery of new lead compounds
• Virtual screening;
• Rational drug design and lead optimization;
• The evaluation of molecular mechanisms and biological targets of new, synthesized small molecules.

Dr. Roberta Rocca
Guest Editor

Manuscript Submission Information

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• drug discovery
• nutraceuticals
• virtual screening
• docking
• molecular dynamics
• pharmacophore
• lead compound