[54,55] |
Application of Fragment Screening by X-ray Crystallography to the Discovery of Aminopyridines as Inhibitors of -Secretase |
β-Secretase |
X-ray crystallography |
Fluorescence-based activity assay |
[56] |
Missing fragments: detecting cooperative binding in fragment-based drug design |
hPNMT |
X-ray crystallography |
ITC/Molecular dynamics free energy calculation |
[57] |
Fragment-based screening for inhibitors of PDE4A using enthalpy arrays and X-ray crystallography |
Phosphodiesterase 4A |
High-throughput calorimetry/X-ray crystallography |
High-throughput calorimetry |
[58,59] |
Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency |
Hsp90 |
NMR/X-ray crystallography |
ITC/Bioassay |
[60] |
Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor binding modes and implications for lead discovery |
Bromodomain |
Fluorescence anisotropy assay/X-ray crystallography |
Fluorescence anisotropy assay |
[61] |
Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamide |
Bromodomain/AcK pocket |
Fluorescence anisotropy assay/Modelling X-ray crystallography |
SPR/Thermal shift assay |
[62] |
Structure-based design of potent and ligand-efficient inhibitors of CTX-M class A β-lactamase |
β-lactamase CTX-M |
Docking/X-ray crystallography |
UV-absorbance based bioassays/Antibacterial activity |
[63] |
Discovery of 1,2,4-triaine derivatives as adenosine A2A antagonists using structure based drug design |
Adenosine A2 receptor |
Docking/X-ray crystallography |
SPR |
[64] |
Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3Kβ Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers |
PI3K |
In vitro enzyme assay/Cell based assay X-ray crystallography |
In vitro enzyme assay/Cell-based assay |
[65] |
Synthesis, Structure–Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitor |
Carbonic anhydrases |
Docking/X-ray crystallography |
Stopped-flow kinetic assay |
[66] |
Implications of Promiscuous Pim-1 Kinase Fragment Inhibitor Hydrophobic Interactions for Fragment-Based Drug Design |
Pim-1 Kinase |
Docking/X-ray crystallography |
Mobility shift assay |