19F NMR based fragment discovery has become a widely used approach to identify ligands that efficiently interact with targets of pharmaceutical interest. Since 19F motifs in drug-like molecules cover an extensive chemical shift range of more than 200 ppm, we developed novel broadband NMR pulses that cover the entire drug-like 19F chemical shift range. We demonstrate how this enabled the efficient assembly and optimal assessment of the LEF4000, a new, high quality and diverse fragment library containing close to 4000 compounds. This set can now be assessed within days and tractable and functionally active binders can reliably be identified as well as new target proteins be quickly assessed for their ligandability.

Comprehensive and high-throughput exploration of chemical space using broadband <sup>19</sup>F NMR-based screening

ACS Fall 2020 Virtual Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Comprehensive and high-throughput exploration of chemical space using broadband 19F NMR-based screening

Comprehensive and high-throughput exploration of chemical space using broadband ¹⁹F NMR-based screening