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Building a Diverse and Experimentally-Curated Fragment Library


Fragment libraries are commonly assembled by Rule of 3 filtering followed by manual curation. However, the robust experimental data that ensures the proper physicochemical attributes needed for high-concentration screening is often lacking and replaced instead by in silico calculations of uncertain predictive value. A fragment collection with experimentally-determined aqueous solubility will address a major source of false positives and attrition in fragment screening libraries: Aggregation, Stability, and Solubility. 1H NMR spectral data in aqueous buffer will further enable practitioners to rapidly build fragment pools and initiate screening.

Diversity selection methods in shape, scaffold, fingerprint, and predicted property space combined with industry-standard substructure filtering were used to select over 2,500 Key Organics compounds for experimental profiling. NMR and LCMS analysis allowed the careful selection of highly-soluble fragments with desirable physicochemical and stability characteristics. Importantly, the curated molecules are enriched in cyclic scaffolds commonly found in drug candidates, and spans chemical space that minimally overlaps with existing commercial collections. This poster will summarize the experimental and cheminformatic features of this next generation Key Organics ‘BIONET Premium Fragment Library’.
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