Structure-based chemogenomics: analysis of protein family landscapes.
Analysis of the three-dimensional structures of protein ligand complexes provides valuable insight into both the common interaction patterns within a target family and the discriminating features between the different members of a target family. Knowledge of the common interaction patterns helps to design target family focused chemical libraries for hit finding, while the discriminating features can be exploited to optimize the selectivity profile of a lead compound against particular member of a target family. Herein, we review the computational tools which have been developed to analyze crystal structures of members of a target family.
Pirard
Bernard
B
Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institute for Biomedical Research, Basel, Switzerland.
D030562:Databases, Protein; D055808:Drug Discovery / Q000706:statistics & numerical data; D023281:Genomics / Q000706:statistics & numerical data*; D008024:Ligands; D008967:Molecular Biology / Q000379:methods; D047428:Protein Kinase Inhibitors / Q000737:chemistry; D011494:Protein Kinases / Q000737:chemistry / Q000235:genetics; D011506:Proteins / Q000737:chemistry* / Q000235:genetics*; D016415:Sequence Alignment / Q000706:statistics & numerical data
D008024:Ligands; D047428:Protein Kinase Inhibitors; D011506:Proteins; D011494:Protein Kinases