Movie Ver. is here. -> http://youtu.be/IJzFQmhF39Q

1. Tutorial Issue
KW
The Solution for Desk Top Drug Design
SATOH daisuke, Ph.D.

2. Movie
http://youtu.be/IJzFQmhF39Q

3. How to Know KW

4. How to get KW
More info: http://www.hpc.co.jp/campaign_06.html

5. Overview of KW

6. Maximize feasibility
of Rational Drug Design

7. myPresto:: Ligand Box

8. myPresto::Cosgene
Enables us to perform
Real time all atom MD simulations
With
Generalized Ensemble method
And
Explicit Water and Counter Ion model

9. myPresto::Sievgene
Enables us to
Reproduce, Validate and Predict
by Performing
Structure-Based Drug Design
Multiple Target Screening
Tuning with Experimental results

10. Tutorial Starts!

11. STEP 1
Target

12. Which disease ?
For example,

13. HIV

14. STEP 2
Survey

15. Explore and DownLoad: Medals

16. Explore and DownLoad: LigandBox

17. Explore and DownLoad: MIM

18. Explore and DownLoad: NCBI

19. Explore and DownLoad: PubChem

20. Explore and DownLoad: EBI

21. Explore and DownLoad: PDBsum

22. STEP 3
Visualize

23. Open PDB Files

24. Secondary Structure

25. Surface

26. Estimate Binding Site

27. STEP 4
Calculate

28. Generate Grid Potential

29. Select Chemical Compounds

30. Start Docking Simulations

31. STEP 5
Analyze

32. Confirm Results with
Conformations

33. STEP 6
Iterate

34. Return to STEP 4
With other
candidates

35. STEP 7
Consider
Soft molecular
recognition

36. MD simulation accelerated by MPI

37. Principal Component Analysis

38. That’s it!

39. WorkShop for free

41. Contact Us

42. Movie
http://youtu.be/IJzFQmhF39Q