Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements

Area of Science:

• Computational Chemistry
• Pharmacology
• Drug Discovery

Background:

• Drug discovery is a complex and lengthy process.
• Computational methods like molecular docking accelerate lead identification.
• Accurate simulation of ligand-protein interactions is critical.

Purpose of the Study:

• To review the significance of molecular docking in drug discovery.
• To examine various molecular docking approaches and validation techniques.
• To explore alternative methods for precise ligand-protein interaction simulations.

Main Methods:

• Systematic literature search using Web of Science, PubMed, and Google Scholar.
• Focus on molecular docking methodologies and applications in drug discovery.
• Inclusion of studies on advanced simulation techniques for ligand-protein interactions.

Main Results:

• Molecular docking is a valuable and flexible process in drug discovery.
• Advanced computational techniques enhance the reliability and efficiency of docking.
• Significant progress has been made in molecular docking methodologies and applications.

Conclusions:

• Molecular docking is a crucial tool revolutionizing drug discovery.
• Continuous advancements are enhancing its capabilities.
• It solidifies its position as an indispensable technique in pharmaceutical research.