Magnet Applications

Select compounds that match a known feature profile (binding-site pharmacophore)
- Validation study: identifies known inhibitors and selects attractive poses
Derive a quantitative, magnetized scoring function
- Weigh the features to bias the score towards known inhibitors and attractive poses
- Can combine docking energy with Magnet features
- Previously shown examples of GA-docking of combinatorial library in thrombin and library design for a protease
  - Thrombin: f(Energy, Asp189 interaction, Atoms in P- and D-pocket)
  - Protease: f(Energy, Buried SA, Atoms in P4, MW, ROT)
In our hands, Magnet profiles and Magnet scores do not correlate well with traditional scoring functions
- Example: feature profiles and DockIt scores in thrombin virtual screening

Select compounds that match a known feature profile (binding-site pharmacophore)