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WISDOM: status and perspectives

Explore the .WISDOM. project's journey from in silico drug discovery to potential collaboration in 2011, involving over one million drug-like chemical compounds, molecular docking, AMBER dynamics, and in vitro tests costing $1-10 per compound. Discover the challenges faced, successful activities, and ongoing developments in France, South Korea, and Vietnam, aiming to develop a new virtual screening platform and enhance technical capabilities for drug discovery on various diseases. The project seeks to leverage diverse expertise, knowledge sharing, and advancements to revolutionize drug discovery methodologies and potentially target cancers, malaria, and AIDS with collaboration between multiple research groups and institutes.

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WISDOM: status and perspectives

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  1. WISDOM: status and perspectives

  2. Grid-enabled in silico drug discovery 1 Million drug-like chemical compounds FLEXX/ AUTODOCK Molecular docking 10.000 drug-like compounds Molecular dynamics AMBER 1000 drug-like compounds Complex visualization Cost for in silicoexperiment: 100 CPU Years Cost for in vitro tests: 1-10$ per compound 20% success rate for in vitro tests CHIMERA 100 drug-like compounds in vitro tests WET LABORATORY in vivo tests 2

  3. WISDOM 2005 2006 2007 2008 2009 Wisdom-I Malaria Plasmepsin DataChallenge Avian Flu Neuraminidase Wisdom-II Malaria 4 targets DataChallenge Diabetes Alpha-amylase, maltase GRIDS EUROPEAN PROJECTS INSTITUTES EGEE, Auvergrid, TwGrid, EELA, EuChina, EuMedGrid SCAI, CNU Academica Sinica of Taiwan ITB, Unimo Univ,, LPC, CMBA CERN-Arda, Healthgrid, KISTI Embrace EGEE BioInfoGrid More than 15 papers in peer-reviewed scientific journals 5 patents on molecules 3

  4. March 2010: failure of WHISPeR proposal • Pharmaceutical industry lacks new molecules • WHISPeR is an in silico drug discovery platform Knowledge Base Drug-like Molecules for biological testing Learning from in silico experimentation New Compound New Target A Priori Knowledge ADAPTIVE WORKFLOW Inside Outside February 10th 2010 WHISPeR hearing, Brussels 4

  5. WISDOM activities considerably slowed down in France in 2010 • Lack of funding • WHISPeR failure • Lack of human resources • Departure of Ana Da Costa, biochemist • Departure of Jean Salzemann, main WISDOM developer in France • New responsibilities for V.B. • However, activities continued in South Korea • See talk from Ms. NGUYEN, Hanh Thi Thanh • Presentations in grid workshops • Interest from several research groups in biochemistry and pharmacology (Congo, South Africa, Vietnam, Israël)

  6. New opportunities for 2011 • New human resources to develop a virtual screening platform • PhD grant from Agence Universitaire de la Francophonie • IFI: Institut de la Francophonie pour l’Informatique • INPC: Institute of Natural Products Chemistry of Vietnam Academy of Sciences and Technologies (VAST) • LPC Clermont-Ferrand • Idea: join efforts with Korean WISDOM partners

  7. In silico drug discoveryDocking compounds coming from biodiversity (CNRS, IFI, INPC, IOIT) PDB database > 50.000 3D structures including biological targets for cancer, malaria, AIDS... Question: are these products potentially active against cancer, malaria, AIDS ? Local DataBase of Natural chemical products extracted from local biodiversity Hanoï INPC Answer: focussed list of biological targets on which the compound is most active in silico

  8. Prospects for collaboration in 2011 • Collaborative effort between France, Korea and Vietnam to develop a new virtual screening platform • Technical improvements (KISTI, LPC) • From WISDOM Production Environment to DIRAC (?) • From AMGA to IRODS • From grid to cloud • Application to drug discovery on SARS and Dengue fever (CNU) • Application to drug discovery from biodiversity (INPC, Vietnam) • Prepare an application to the joint ANR-NSF call for projects

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