Validation of Ligands: Making decisions while modelling - Oliver Smart

The production of an X-ray crystal structure for a protein-ligand complex involves many steps, encompassing experimental and computational crystallography as well as chemoinformatics and computational chemistry. Using examples taken from the PDB, we show how a mistake made in any of these steps adversely affects the quality of the resulting structure, including that of the ligand. Validation procedures to assess the reliability of a ligand in a protein-ligand crystal structure are reviewed. Practical approaches to avoid
pitfalls in ligand fitting are suggested.