8. β-Amyloid Aggregation Inhibitors
Tools: molecular dynamics (Markov state model molecular dynamics), shape-based virtual screening (ROCS by OpenEye).
9. RAF/VEGFR2 inhibitors
Tools: structure-based drug design with mutant proteins (GOLD).
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?
11. Pim-1 Kinase inhibitors
Tools: fragment-based drug design, constrained docking combined with (Glide by Schrodinger).
Comment: interesting discussion on different binding mode of fragments.
12. Falcipain Inhibitors
Tools: substructure filtering, virtual screening (Glide by Schrodinger), molecular dynamics and thermodynamic-based water displacement (WaterMap by Schrodinger), lipophilicity prediction (ClogP).
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
15. Human Estrogen Receptor Alpha modulators
Tools: pharmacophore-based virtual screening (fFLASH by IBM)
Comments: anyone know where can I get the fFLASH?