BemisMurcko

BemisMurcko refers to a chemical scaffold concept used in medicinal chemistry and drug design to identify core structures within complex molecules. Named after biochemists James Bemis and Norman Murcko, who developed the approach in the late 1980s, this methodology aims to isolate the fundamental framework of a molecule that retains biological activity while removing variable peripheral groups.

The BemisMurcko framework involves stripping away side chains, substituents, and non-essential features from a compound to reveal its central scaffold. This core structure often consists of aromatic rings and linkers that are crucial for binding interactions with biological targets. The identification of these scaffolds supports the analysis of structure-activity relationships (SAR) and facilitates the design of new molecules by focusing on the essential features needed for activity.

This approach is widely used in chemical informatics and virtual screening to categorize molecules, identify recurring motifs, and develop compound libraries with shared core features. It helps researchers understand common structural patterns among active compounds and guides scaffold hopping, a strategy to discover novel active molecules by modifying the core frameworks.

The BemisMurcko model emphasizes the importance of scaffolds in drug discovery, promoting a more systematic exploration of chemical space. Its application enhances the efficiency of lead optimization and supports the development of diverse, bioactive compounds while maintaining desirable pharmacokinetic and pharmacodynamic properties.

Overall, BemisMurcko scaffolds serve as a foundational concept in rational drug design, providing a simplified yet informative representation of molecular structures that underpin biological activity.