Ligand and structure-based virtual screening approaches in drug discovery: minireview

Area of Science:

• Computational chemistry and cheminformatics
• Drug discovery and medicinal chemistry
• Bioinformatics and computational biology

Background:

• Virtual screening (VS) is crucial for drug discovery, integrating ligand and structure-based molecular modeling.
• Selecting optimal VS strategies is challenging, especially for multi-ligand and protein structure-based studies.
• Systematic reviews are needed to guide the choice of VS methods.

Purpose of the Study:

• To systematically review and rank virtual screening strategies for drug discovery.
• To identify the most effective methods for studies starting with multi-ligand or protein structure data.
• To provide guidance for selecting optimal VS approaches in therapeutic target research.

Main Methods:

• Systematic literature review of virtual screening studies.
• Analysis of studies from the ScienceDirect database.
• Evaluation of molecular docking and other VS techniques.
• Ranking of VS strategies based on application and effectiveness.

Main Results:

• Molecular docking is the most frequently employed technique in scientific literature.
• Structure-based virtual screening approaches are highly promising for drug discovery.
• The effectiveness of VS methods varies depending on the study's objective and constraints.
• A significant body of research utilizes molecular modeling for therapeutic target identification.

Conclusions:

• Structure-based virtual screening, especially molecular docking, represents a leading strategy in modern drug discovery.
• The choice of VS method should align with specific research objectives and available data.
• Continued development and application of VS techniques are vital for advancing pharmaceutical research.