Small molecule crystal structures in drug discovery

Abstract

The modern drug discovery scientist is bathed in structural information – structures of target proteins, candidate drug molecules and complexes of the two. Whilst the value of protein-ligand complexes is evident from many reports and reviews of the area, the use and impact of small molecule structures can, however, be more difficult to appreciate. Information about molecular conformations and interactions derived from these structures is such an integrated part of drug discovery that it is hard to tease out the particular value they bring. This chapter attempts to do just that.