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

1. LiSIs Platform
Christos Kannas
Zinonas Antoniou
Kleio Achilleos
21 June 2013
International Workshop on LiSIs1

2. Outline
 What is LiSIs?
 What powers LiSIs?
 Virtual Screening on LiSIs
 LiSis Tools
 LiSIs Demo
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International Workshop on LiSIs
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3. 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
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International Workshop on LiSIs
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4. 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/
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International Workshop on LiSIs
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5. Virtual Screening on LiSIs
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International Workshop on LiSIs
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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

6. LiSIs Tools
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International Workshop on LiSIs
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7. LiSIs Demo
http://lisis.cs.ucy.ac.cy
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International Workshop on LiSIs
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8. 21 June 2013
International Workshop on LiSIs
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