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Cover Picture
Cover Picture: Automated Protein–Ligand Crystallography for Structure-Based Drug Design (ChemMedChem 8/2006)
Article first published online: 3 AUG 2006
DOI: 10.1002/cmdc.200690027
Copyright © 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Mooij, Wijnand T. M., Hartshorn, Michael J., Tickle, Ian J., Sharff, Andrew J., Verdonk, Marcel L. and Jhoti, H. (2006), Cover Picture: Automated Protein–Ligand Crystallography for Structure-Based Drug Design (ChemMedChem 8/2006). ChemMedChem, 1: 749. doi: 10.1002/cmdc.200690027
Publication History
- Issue published online: 3 AUG 2006
- Article first published online: 3 AUG 2006
- Abstract
- Cited By
Keywords:
- drug design;
- electron density fitting;
- fragment-based drug discovery;
- ligand fitting;
- protein–ligand complexes;
- X-ray diffraction
The cover picture shows a compound bound to thrombin, as determined by automated protein–ligand crystallography. The picture illustrates how a diffraction pattern can be automatically analysed to reveal the binding mode of a compound given a 2D chemical structure and a known 3D structure for the protein. The compound shown was developed by means of fragment-based drug discovery, in which the binding of small, low-affinity molecules is determined by crystallography. This approach to drug discovery is enabled by the automation of protein–ligand crystallography. For details, see the full paper by W. T. M. Mooij et al. on p. 827 ff.