What has virtual screening ever done for drug discovery?

Area of Science:

• Computational chemistry
• Medicinal chemistry
• Drug discovery and development

Background:

• Virtual screening is a widely adopted hit-finding technique in drug discovery.
• However, documented instances of virtual screening directly leading to marketed drugs or clinical candidates are relatively scarce.

Purpose of the Study:

• To evaluate the overall impact and contribution of virtual screening in the drug discovery process.
• To identify and discuss current limitations and challenges in both structure-based and ligand-based virtual screening approaches.

Main Methods:

• A comprehensive review of publicly available case studies demonstrating the successful application of virtual screening in drug discovery.
• Analysis of existing challenges and limitations in current structure-based and ligand-based virtual screening methodologies.

Main Results:

• Virtual screening has demonstrably contributed to the identification of multiple compounds that have successfully reached the market or advanced into clinical trials.
• Despite its successes, the field faces ongoing challenges that necessitate careful methodological selection.

Conclusions:

• Virtual screening plays a significant role in advancing drug discovery, leading to viable therapeutic candidates.
• A 'no free lunch' principle applies, emphasizing the need for a multifaceted approach using various virtual screening techniques to enhance the probability of successful outcomes.