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Life Sciences Informatics Online Scientific

Life Sciences Informatics Online Scientific
Workflow Management System

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    CSC2013_LiSIs_poster CSC2013_LiSIs_poster Document Transcript

    • Life Sciences Informatics Online Scientific Workflow Management System C. C. Kannas, K. G. Achilleos, Z. Antoniou, I. Kalvari, I. Kirmitzoglou, C. M. Neophytou, C. G. Savva, C. A. Nicolaou, V. J. Promponas, A. I. Constantinou and C. S. Pattichis Department of Computer Science, University of Cyprus Department of Biological Sciences, University of Cyprus Motivation Web-based Scientific Workflow System for Virtual Screening Features • Web-based Scientific Workflow Management System • Virtual Screening resources for Biomedical Researchers • Property Prediction Model Building and Reuse • Docking Prediction Model Building for Novice and Expert users • Integration with GRANATUM platform Methods Web-based Scientific Workflow Management System Chemoinformatics Toolkit Property Prediction Models (QSAR & QSPR) Docking Prediction Models (In silico molecular docking) Galaxy http://galaxyproject.org RDKit http://www.rdkit.org R http://www.r-project.org/ AutoDock Vina http://vina.scripps.edu/ Results Usage: • Ligand based Virtual Screening • Docking based Virtual Screening • Predictive Model(s) Generation & Use • Docking Model(s) Generation & Use • Molecular Clustering Deployment: • Standalone Server • Cluster (HPC/Cloud) Molecules (SMILES/SDF) Protein(s) (PDB/PDBQT) QSAR / QSPR Model(s) Life Sciences Informatics System (LiSIs) http://www.granatum.org http://lisis.cs.ucy.ac.cy POSTER TEMPLATE BY: www.PosterPresentations.c om Acknowledgement This work was partially funded by EU-FP7 GRANATUM project, contract number ICT-2009.5.3. 270139