Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX)

J Med Chem. 2020 Jul 9;63(13):6863-6875. doi: 10.1021/acs.jmedchem.0c00111. Epub 2020 Jun 24.

Abstract

A bottleneck in fragment-based lead development is the lack of systematic approaches to elaborate the initial fragment hits, which usually bind with low affinity to their target. Herein, we describe an analysis using X-ray crystallography of a diverse library of compounds prepared using microscale parallel synthesis. This approach yielded an 8-fold increase in affinity and detailed structural information for the resulting complex, providing an efficient and broadly applicable approach to early fragment development.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Drug Evaluation, Preclinical
  • Models, Molecular
  • Molecular Conformation
  • Small Molecule Libraries / chemistry*
  • Small Molecule Libraries / pharmacology
  • Solubility

Substances

  • Small Molecule Libraries