Molecular complexity and fragment-based drug discovery: ten years on

Area of Science:

• Computational chemistry
• Medicinal chemistry

Background:

• A simple model of molecular interactions was introduced over ten years ago.
• Molecular complexity is a key concept in understanding molecular interactions.

Purpose of the Study:

• To review the concept of molecular complexity within the framework of a previously introduced simple model of molecular interactions.
• To summarize efforts validating this model using screening data.
• To discuss the relationship between the complexity model, chemical space sampling, and fragment-based drug discovery.

Main Methods:

• Review of the molecular complexity model.
• Summary of validation efforts using screening data.
• Discussion of theoretical concepts.

Main Results:

• The study reviews the validation of a simple molecular interaction model.
• The relationship between molecular complexity, chemical space sampling, and fragment-based drug discovery is explored.

Conclusions:

• The reviewed molecular complexity model provides a framework for understanding molecular interactions.
• The model's concepts are relevant to optimizing chemical space sampling and advancing fragment-based drug discovery.