Web Based Collaborative Molecular Docking

1
Web Based Collaborative Molecular Docking

• Chandrajit Bajaj Steve Cutchin Ying Wang

Shastra Lab Department of Computer
Sciences Purdue University
2
Motivation

• Allow wide scale remote collaboration.
• Allow for more transparent collaboration.
• Simplify access to molecular modeling tools
  through downloadable content.

3
Web based Collaborative Molecular Docking

• Web based collaboration
• 2D molecular visualization.
• Shared interactive control of molecules.
• Dynamic display of forcing function and
  functions of molecular properties.
• Communication among heterogeneous servers.

4
Research Objectives

• Improve group awareness via good multi-user
  interface design
• Visualize data collaboratively via web browsers
• Improve access to molecular visualization
  software

5
Architecture

• SHASTRA achieves data distribution and session
  based collaboration.
• Robust floor control mechanism coordinates user
  access to molecules.
• Multiuser interface displays 2D graphics and
  enables mouse interaction.
• Real time communication between Java fronts and
  back end C computation servers.

6
Application Runtime Architecture
Molecule Computation Server
Web Browser
Web Browser
Session Manager
Kernel
Kernel
Kernel
7
Shastra Substrate

• Distribution Support
• Collaboration Support
• Constraint Management
• Multimedia Communication Support
• Open Standards Support
• Multi-Platform Architecture
• Heterogeneous Environment Support

8
Shastra Runtime Environment
9
Sample Pictures
10
Future Work

• 3D Web based collaborative visualization of
  molecule docking
• Improved parallel access to molecules in
  parallel by users
• Performance improvement in the communication
  among heterogeneous servers