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Cover Picture: Automated Protein–Ligand Crystallography for Structure‐Based Drug Design (ChemMedChem 8/2006)
Author(s) -
Mooij Wijnand T. M.,
Hartshorn Michael J.,
Tickle Ian J.,
Sharff Andrew J.,
Verdonk Marcel L.,
Jhoti Harren
Publication year - 2006
Publication title -
chemmedchem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200690027
Subject(s) - drug discovery , ligand (biochemistry) , chemistry , crystallography , cover (algebra) , protein ligand , small molecule , x ray crystallography , ligand efficiency , molecule , computational biology , stereochemistry , combinatorial chemistry , diffraction , biochemistry , receptor , biology , physics , engineering , organic chemistry , mechanical engineering , optics
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.