1. PRAGMA Avian Flu Grid: Drug Discovery against Infectious Diseases Wilfred W. Li, Ph.D., UCSD, USA Habibah Wahab, Ph.D., USM, Malaysia

2. Accumulative Statistics on H5N1 http://www.wpro.who.int/sites/csr/data/data_Maps.htmhttp://www.wpro.who.int/sites/csr/data/data_Maps.htm March 19, 2008

3. Transparent access of applications on Avian Flu Grid through middleware Opal poster, PRAGMA 13 AFG poster, PRAGMA 13

4. Opal CSF4 Integration

5. Software Status from SCMSWeb

6. Vision Based Grid Workflow Environment Clementi et al, IEEE eScience 2008

7. Data visualization _____________________________________________________________ ___________________ | | | | | Clus | Lowest | Run | Mean | Num | Histogram -ter | Binding | | Binding | in | Rank | Energy | | Energy | Clus| 5 10 15 20 25 30 35 _____|___________|_____|___________|_____|____:____|____:____|___ _:____|____:___ 1 | -6.78 | 10 | -6.70 | 6 |###### 2 | -6.51 | 5 | -6.14 | 4 |#### 3 | -6.39 | 59 | -6.08 | 6 |###### 4 | -6.34 | 6 | -6.08 | 10 |########## 5 | -6.27 | 87 | -6.04 | 4 |#### 6 | -6.02 | 83 | -5.94 | 9 |######### 7 | -5.98 | 61 | -5.74 | 4 |#### 8 | -5.82 | 19 | -5.82 | 1 |# 9 | -5.67 | 9 | -5.64 | 2 |## 10 | -5.51 | 32 | -5.43 | 20 |#################### 11 | -5.50 | 95 | -5.50 | 1 |# 12 | -5.47 | 93 | -5.47 | 1 |# 13 | -5.39 | 27 | -5.37 | 16 |################ 14 | -5.39 | 75 | -5.39 | 1 |# 15 | -5.39 | 16 | -5.35 | 4 |#### 16 | -5.38 | 34 | -5.38 | 1 |# 17 | -5.37 | 77 | -5.37 | 1 |# 18 | -5.31 | 49 | -5.31 | 2 |## 19 | -5.02 | 11 | -5.02 | 1 |# 20 | -4.92 | 74 | -4.83 | 3 |### 21 | -4.76 | 41 | -4.76 | 1 |# 22 | -4.60 | 56 | -4.60 | 1 |# 23 | -4.51 | 90 | -4.51 | 1 |# process

8. Glyco-Mgrid and VS-Mgrid Youngjin Choi, Karpjoo Jeong

9. Glycobiology of Neuraminidase Sharing of simulation data Sharing of knowledge and expertise CrystalMD-CHARMMMD-NAMD Youngjin Choi

10. NA active site domain is intrinsically flexible and offers new drug design opportunities

11. Top Hits

12. Drug Design and Discovery for Developing Countries, 3-5th July, 2008 Compound nameNumber of conformation Final Free energy, kcal/molInhibition constant, Ki MSC 98639-11.275.35E-09 MSC 102615-12.543.45E-09 MSC 16851-12.716.29E-09 MSC 18802-15.558.58E-10 MSC 19416-12.229.42E-10 Top 5 compounds screened from MD trajectories of neuraminidase MSC986 MSC1026 MSC 1685 MSC 1880MSC 1941

13. Visualization of HA-Glycan Interactions Xu, et al. JMB, 2008 (submitted).

14. Session 1 Summary Hoon Choi, KISTI – E-Science Environment for Avian Flu PRAGMA 16 – bioinformatics session on flu data integration, epidemiologically Data sharing, flu sequence data with China, and other AP countries Thanh Truong, U Utah – CSE-online, 2 nd generation, Avisto – astonis.com, free for high school, supported by advertisement – Molecular design, workflow management, connecting different graphically represented modules – Privately funded development

15. More … Jincheol Kim, KISTI – DrugScreener-G, Eclipse platform, currently only supports gLite middleware. A platform to support different applications. – Motuer workflow engine for EGEE; Kepler ? – Support interoperation of gLite, UNICORE. – Will integrate Opal to DrugScreener-G, utilize Gfarm services for data sharing. Hongwen Yang, CNIC – Virtual screening database Lucy Liu – Qinghai Lake Avian Epidemiological Observerations – Joint Research Center for wild life studies – E-Science demo application E-science is a process, not the ultimate goal.

16. From here to PRAGMA 16 Proposed activities towards PRAGMA 16 – Large scale SNP analysis – KISTI, J. Kim – Avian Flu workshop – Expanded targets among other infectious diseases – Collaboration with EGEE drug discovery activities