International Workshop on LiSIs1

LiSIs PlatformChristos KannasZinonas AntoniouKleio Achilleos

21 June 2013

International Workshop on LiSIs

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Outline What is LiSIs? What powers LiSIs? Virtual Screening on LiSIs LiSis Tools LiSIs Demo

21 June 2013

International Workshop on LiSIs

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Life Sciences Informatics Scientific Workflow Management System

for Life Sciences Research

Tools for Virtual Screening

Create, Use and Share Docking and Property Prediction Models

Design, Execute and Share Virtual Screening Workflows

21 June 2013

International Workshop on LiSIs

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LiSIs is powered by: Galaxy Project

Scientific Workflow Management System http://galaxyproject.org/

RDKit Cheminformatics and Machine Learning Software http://www.rdkit.org/

The R Project Software environment for statistical computing and

graphics http://www.r-project.org/

AutoDock Vina Software for molecular docking http://vina.scripps.edu/

21 June 2013

International Workshop on LiSIs

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Virtual Screening on LiSIs

21 June 2013

Input•GRANATUM Platform

•Files•Chemical & Biological File Parsing

Pre-processing•Descriptor Calculation

•Fragmentation•3D Coordinate Calculation

•Protein Cleaning

Processing•Attribute filter•Similarity filter•Substructure Search

•Docking Predictions

•Property Predictions

Post-processing•Merging

Output•Storage•Reporting•File format transformations

International Workshop on LiSIs

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LiSIs Tools21 June 2013

International Workshop on LiSIs

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LiSIs Demohttp://lisis.cs.ucy.ac.cy

21 June 2013

International Workshop on LiSIs

8 21 June 2013