PROJECTS >> 

 

Three projects have been deployed within the framework of the WISDOM initiative:

- during the summer 2005, WISDOM-I focussed on malaria and a new potential target, plasmepsins involved in hemoglobin degradation by the parasite Plasmodium Falciparum

 

- during the spring 2006, a second deployment addressed high throughput virtual screening against avian influenza.  It focussed on studying the impact of mutations of the N1 protein on the efficiency of existing drugs and identifying potentially new interesting compounds.   

 

 - during the fall 2006, the second data challenge on malaria took place, called WISDOM-II. This time, 4 targets were selected. Two of them were already known targets while two new targets were also proposed by research groups in South Africa and France.

 

The docking software used for the 2 data challenges on malaria is FlexX. BioSolveIT made available several thousands of licenses for its deployment on the grid.

The molecular dymanics (MD) refinement and rescoring of the WISDOM-I docking results was done using an MD/MM-PBSA workflow provided by the group of Prof. Giulio Rastelli at University of Modena and Reggio Emilia. The same workflow will be used for WISDOM-II.