8/1/12

CADD success stories. Part2

Just back from the quit a long job searching, haven't read collection of TOCs for a 3 months. So, there a lot of CADD examples I want to share with you.



8. β-Amyloid Aggregation Inhibitors
Tools: molecular dynamics (Markov state model molecular dynamics), shape-based virtual screening (ROCS by OpenEye).
DOI: 10.1021/jm201332p

 Abstract Image

 9. RAF/VEGFR2 inhibitors 
Tools: structure-based drug design with mutant proteins (GOLD).
 Abstract Image
 10. Human 5-Lipoxygenase inhibitors
Tools: homology modeling, docking, molecular dynamics, virtual screening (DOCK, PSDOCK, AutoDock).
Comment: Strange combination of the virtual screening tools, because ligands were prepared with LigPrep (Schrodinger) why not to use Glide?
 Abstract Image

11. Pim-1 Kinase inhibitors
Tools: fragment-based drug design, constrained docking combined with (Glide by Schrodinger).
DOI: 10.1021/jm2014698
Comment: interesting discussion on different binding mode of fragments.
 Abstract Image

12. Falcipain Inhibitors
Tools: substructure filtering, virtual screening (Glide by Schrodinger), molecular dynamics and thermodynamic-based water displacement (WaterMap by Schrodinger), lipophilicity prediction (ClogP).
DOI: 10.1021/ci2005516
Abstract Image

13. S-Adenosyl-l-Homocysteine Hydrolase Inhibitors 
Tools: homology modeling, structure-based virtual screening

14. Dihydropteroate Synthase Inhibitors
Tools: Structure-based design supported by docking
DOI: 10.1002/cmdc.201200049


15. Human Estrogen Receptor Alpha modulators
Tools: pharmacophore-based virtual screening (fFLASH by IBM)
DOI: 10.1002/minf.201100127
Comments: anyone know where can I get the fFLASH?