SAR optimization

Designed to maximize efficiency in hit discovery and optimization, this compound library is built on a foundation of diverse Bemis-Murcko scaffolds, with each scaffold is represented by two specifically derived molecules. This strategy ensures broad chemical space through scaffold diversity while enabling preliminary functional group exploration. This approach provides early structure-activity relationship (SAR) insights for every scaffold, making it a valuable tool for accelerating drug discovery.

At the forefront of innovative drug discovery, every medicinal chemist faces the challenge of rapidly identifying high-quality hit compounds from vast repositories of chemical resources.

The MCE Natural Product Diversity Scaffold Library is the result of a streamlined optimization process built upon our existing natural product collection. Adhering to the rigorous selection principle of "retaining only one representative compound per BMS scaffold", we have concentrated the diversity of thousands of compounds into a high-value, low-redundancy core set containing 2,248 compounds. All compounds are derived from natural sources, inheriting their inherent advantages of structural complexity and drug-likeness. By eliminating redundancy, the library size is significantly reduced without any compromise to chemical diversity. This approach effectively lowers the cost and time required for primary screening while simplifying downstream data analysis and structure-activity relationship (SAR) studies.

Chirality can significantly influence drug–target affinity, subtype selectivity, and toxicological profiles. The thalidomide tragedy highlights the profound biological consequences of stereochemistry, making stereochemical evaluation essential in early drug discovery. Three Nobel Prizes in Chemistry—in 2001, 2021, and 2026—have advanced our understanding of chirality, from asymmetric catalysis and stereoselective synthesis to asymmetric autocatalysis and nonlinear effects that explain the propagation and amplification of chiral signals.

Enantiomers (R/S) can exhibit distinct target-binding affinities, subtype selectivity, and pharmacokinetic properties. This library supports enantiomer-specific binding studies using affinity selection–mass spectrometry (AS-MS) and other screening platforms.

Library Highlights: Comprising 2,792 structurally diverse small molecules, the library offers broad chemical space coverage and lead-like physicochemical properties. It supports high-throughput screening across therapeutic targets, hit identification, and preliminary structure–activity relationship (SAR) studies. Complementary stereochemical characterization services facilitate seamless integration into lead optimization programs.