User:Michael F. Nagle/Notebook/Chem 571/2013/02/05

Objective

1. View docking score results
2. Compare docking scores to known flavonoids
3. Identify possible alternatives to known flavonoids using docking scores
4. Locate chosen alternative compounds and purchase for additional testing

Description

• View docking scores of screened compounds:

1. Open Maestro
2. Project->import structures: open grid_grid_SP_1500Flavanoids.pv
3. Project Table: View docking scores (more negative docking score = better docking

• Identify top score compound structures: (using project table)
  • Look at H bonds and fit of structure
  • Look at compounds with flavonoid similarity
    • sort by fpscreen_1 on table (larger the score the closer to flavanoid)
      • identify flavonoid structures by viewing compounds

• Input ID numbers into Zinc database:

1. View Vendors and avaliability

• Choose Compounds to order and test

Data

Docking Scores for the flavanoids:

Myricetin: -6.237

Kaempferol: -6.067

Quercetin: -5.905