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Wide In Silico Docking On Malaria

WISDOM aims to demonstrate the relevance and the impact of the grid approach to address drug discovery for neglected diseases. This first biomedical data challenge in the EGEE infrastructure is a scalability step through towards a full in silico drug discovery platform. We want to propose new inhibitors for the targets implicated by malaria by using a docking approach.

General informations about the Data Challenge WISDOM

Teams and Institutes involved in the Data Challenge

Link to the Proposal - Link to a WISDOM presentation

References

Press release

Data Challenge Definitions

General statistics

Dates:

FlexX : 2005/07/11 - 2005/08/01 Autodock : 2005/08/06 - 2005/08/19

Statistics results for the Data Challenge Biological Statistics: ---------------------------Choice------------------------------ Number of docked ligands vs time (Total) Number of docked ligands vs time (FlexX) Number of docked ligands vs time (Autodock) Score Autodock Score FlexX Comparison Grid statistics: ---------------------------Choice------------------------------ Total job status time for the Data Challenge Average status time for a job Final status for the jobs Number of jobs for each CE Number of jobs for each queue Number of jobs for each RB Job progression vs time Jobs vs time Running jobs vs time Waiting jobs vs time Transferred result vs time Transferred input data vs time Errors occuring during the Data Challenge Grid statistics by software: ---------------------------Choice------------------------------ ------------------------------FlexX---------------------------- Total job status time for the Data Challenge Average status time for a job Final status for the jobs Number of jobs for each CE Number of jobs for each queue Number of jobs for each RB Job progression vs time Jobs vs time Running jobs vs time Waiting jobs vs time Transferred result vs time Transferred input data vs time ---------------------------Autodock-------------------------- Total job status time for the Data Challenge Average status time for a job Final status for the jobs Number of jobs for each CE Number of jobs for each queue Number of jobs for each RB Job progression vs time Jobs vs time Running jobs vs time Waiting jobs vs time Transferred result vs time Transferred input data vs time Detailed Grid statistics: ---------------------------Choice------------------------------ Time of job status for each instance Final status for the job by instance Average status time for a job by instance Job time for each instance Total CPU time for each instance Time gain of for each instance Time of running status for each instance Time of scheduled status for each instance Time of ready status for each instance Time of waiting status for each instance Time of submitted status for each instance Time of job submission on the UI Time of transfer between SE and CE Time of transfer between CE and SE Time of transfer Time of running software Successfully done jobs for each instance

Storage place of the result files   Target: ------All------- 1lee 1lf2 1lf3 1ls5_a 1ls5_b 1lee_h3 1lee_h2 1lf2_h 1lee_h0 1lee_h4 1lee_h5 Software: ------All------- FlexX Autodock Parameter: ------All------- parameter1 parameter2 parameter3 parameter4 gals lga

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