Essential ingredients for rational drug design

Abstract

This short review focuses on three aspects of rational drug design that we consider of utmost importance: the conformation of small molecules in solid form, the conformation of small molecules in solution and lesser studied interactions in protein-ligand complexes. Using examples from recent literature, we will illustrate these different aspects and how they have contributed to the discovery of potent modulators.

Keywords: CSD; Conformation; Dipole-dipole interaction; Dunitz interaction; NMR.