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LiSIs Platform @ International Workshop on LiSIs: Life Sciences Informatics In-Silico Models and Tools in the Discovery of Anticancer Compounds
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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