Premium
Cover Picture: From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses (ChemMedChem 9/2011)
Author(s) -
Seebeck Birte,
Wagener Markus,
Rarey Matthias
Publication year - 2011
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.201190037
Subject(s) - pharmacophore , chemistry , cover (algebra) , prism , computational biology , ligand (biochemistry) , hydrogen bond , combinatorial chemistry , stereochemistry , biochemistry , molecule , biology , organic chemistry , physics , mechanical engineering , receptor , optics , engineering
The cover picture shows key interactions in the binding site of tyrosine phosphatase 1B (PTP‐1B): hydrogen‐bond acceptors (red) and donors (blue), aromatic (green) and hydrophobic (yellow) contacts. Identification of structure‐based activity cliffs (ISAC) was used to determine these hot spots using a set of protein–ligand complexes. The approach—symbolized by a prism refracting a ray of light and highlighting the hot spots—supports medicinal chemists in developing pharmacophore hypotheses and target‐specific scoring models. For more details, see the Full Paper by Matthias Rarey et al. on p. 1630 ff.