Robust Strategy for Hit-to-Lead Discovery: NMR for SAR

J Med Chem. 2023 Oct 12;66(19):13416-13427. doi: 10.1021/acs.jmedchem.3c00656. Epub 2023 Sep 21.

Abstract

Establishing robust structure-activity relationships (SARs) is key to successful drug discovery campaigns, yet it often remains elusive due to screening and hit validation artifacts (false positives and false negatives), which frequently result in unproductive downstream expenditures of time and resources. To address this issue, we developed an integrative biophysics-driven strategy that expedites hit-to-lead discovery, mitigates false positives/negatives and common hit validation errors, and provides a robust approach to obtaining accurate binding and affinity measurements. The advantage of this method is that it vastly improves the clarity and reproducibility for affinity-driven SAR by monitoring and eliminating confounding factors. We demonstrate the ease at which high-quality micromolar binders can be generated from the initial millimolar fragment screening hits against an "undruggable" protein target, HRas.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Discovery*
  • Magnetic Resonance Imaging*
  • Magnetic Resonance Spectroscopy
  • Reproducibility of Results
  • Structure-Activity Relationship