INFSO-RI Enabling Grids for E-sciencE WISDOM mini-workshop Vincent Breton (CNRS-IN2P3, LPC Clermont-Ferrand) ISGC 2007 March 28th, 2007

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI Mini-workshop program Introduction (V.B.) Analysis of the first data challenge on avian flu (Y-T Wu, Academia Sinica) Short term perspective: second data challenge on avian flu Other perspectives –Knowledge repository for avian flu –New data challenges on neglected diseases

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI Content Brief presentation of the collaboration –Status –Membership Status of the different data challenges –First data challenge on avian flu –First data challenge on malaria –Second data challenge on malaria

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI WISDOM Goal: contribute to develop new drugs for neglected and emerging diseases with a particular focus on malaria and avian flu Specificity: extensively rely on emerging information technologies to provide new tools and environments for drug discovery and development. Initial focus: screening Web site:

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI WISDOM collaboration 7 partners, 4 associated laboratories providing targets and/or in vitro facilities Univ. Los Andes: Biological targets, Malaria biology LPC Clermont-Ferrand: Biomedical grid SCAI Fraunhofer: Knowledge extraction, Chemoinformatics Univ. Modena: Biological targets, Molecular Dynamics ITB CNR: Bioinformatics, Molecular modelling Univ. Pretoria: Bioinformatics, Malaria biology Academica Sinica: Grid user interface Biological targets In vitro testing HealthGrid: Biomedical grid, Dissemination CEA, Acamba project: Biological targets, Chemogenomics Chonnam nat. univ.: In vitro testing Asian partners Non Asian partners Associated labs Mahidol University Bangkok, Thailand: In vitro testing New

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI IT development activities Groups involved: ASGC, CNRS and ITB-CNR Development of a full grid-enabled virtual screening procedure (EGEE, Embrace, BioinfoGRID) –Docking + post-docking analysis –Molecular Dynamics + post-MD analysis Development of a production environment (EGEE, Embrace, BioinfoGRID) –Secure storage of biochemical information in a database –WISDOM client using web service technology –Improved monitoring features –To do: workflow

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI Status of WISDOM-I data challenge on malaria Reminder –One target: plasmepsins II and IV –Docking software: FlexX –Compound library: ChemBridge ( compounds) Docking results completely analyzed (SCAI Fraunhofer) –Best compounds selected Reranking of the selected compounds using MD (Univ. Modena, CNRS) –Best 200 compounds just selected In vitro screening to start next month at Chonnam National University

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI Status of WISDOM-II data challenge on malaria Reminder –4 targets: GST, tubulin, DHFR Pl. falciparum and vivax –Docking software: FlexX –Compound library: ZINC Data challenge finished on Jan 31st –> 400 CPU years –Collection of data produced under way Analysis to start soon –Tubulin: CEA Grenoble –GST: Univ. Pretoria –DHFR: Univ. Los Andes and Univ. Modena

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI Second data challenge on avian flu: brainstorming Focus: –Target(s) –Docking software –Compound library §Issues encountered with first data challenge Production environment –New WISDOM environment –Docking workflow Amount of resources needed Timing

WISDOM workshop – March 29th, 2007 – V. Breton Enabling Grids for E-sciencE INFSO-RI Other issues for discussion Relationship with PRAGMA –KISTI volunteering to develop API’s to deploy WISDOM on PRAGMA testbed –PRAGMA announced last week an initiative on avian flu §Focus on building a knowledge repository §Interest to collaborate ? Perspectives on neglected diseases –Invitation to contribute to TDR initiative for the computational prioritization of candidate targets for neglected tropical diseases –Offer from WHO/TDR Drug Target Portfolio initiative to recommend targets for the next data challenge on neglected diseases