This document summarizes a web-based scientific workflow management system called the Life Sciences Informatics System (LiSIs) for virtual screening in biomedical research. The system allows biomedical researchers to build and reuse property prediction and docking prediction models. It integrates chemoinformatics, property prediction, docking prediction, and workflow management tools through a web interface. The system has been deployed on standalone servers and clusters, and can perform ligand-based and docking-based virtual screening as well as predictive model generation and usage.

1. 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