The use of molecular graphics in structure-based drug design.
The use of 3D structures derived from X-ray crystal data in drug development has increased in recent years. Molecular graphics applications are important tools at the end of the data processing pipeline and provide means to build, refine and validate protein models and ligand structures. We describe the requirements on useful data, what such data provide and typical problems in dealing with protein-ligand complexes and how one might address them with an emphasis on the use of Coot.
Department of Biochemistry, University of Oxford, Oxford, UK. paul.emsley@bioch.ox.ac.uk
Paul
P
Emsley
Judit E
JE
Debreczeni
D018360:Crystallography, X-Ray; D015195:Drug Design; D021621:Imaging, Three-Dimensional / Q000379:methods*; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry
D008024:Ligands; D004364:Pharmaceutical Preparations; D011506:Proteins