Indiana Michigan Collaboration

From Chemical Informatics and Cyberinfrastructure Collaboratory

We are investigating areas of collaboration between IU CICC and MACE, the Michigan Alliance for Cheminformatic Exploration.

[edit]

Meetings

[edit]

May 22, 2006

Agenda:

  • Noon-12.05 - Introductions
  • 12.05-12.50 - Presentations by MACE on their research
  • 12.50-1.35 - Presentations by CICC on their research
  • 1.35 - 2.00 Discussion on potential areas of collaboration and follow-up, including a possible workshop over the summer

Participants:

  • MACE - Gus Rossania, Kerby Shedden, Heather Carlson
  • CICC - David Wild, Geoffrey Fox, Gary Wiggins, Marlon Pierce, Mookie Baik, Rajarshi Guha, Kevin Gilbert

Background: Indiana University and the University of Michigan both run Exploratory Centers for Cheminformatics Research: MACE and CICC respectively. MACE is focused on the development and application of leading-edge tools and algorithms to drug design focused on particular therapeutic areas such as cancer and diabetes. CICC is focused on the application of a distributed web service architecture to allow interoperability of chemoinformatics tools and databases, and their use in high level workflows. As observed by Dan Zaharevitz of the NIH DTP, the two centers' work is highly complementary, and at his suggestion we had this meeting to investigate ways we might mutually benefit from working together.

Outcome: We identified three potential areas of collaboration, as well as agreeing to organize a joint workshop

  1. Michigan and IU are already collaborating in Chemoinformatics education - David Wild's I571 Chemical Information Technology course at IU is also being given as UM ChE531 Introduction to Chemoinformatics through the CIC courseshare program. UM plans to develop a chemoinformatics curriculum through MedChem. David Wild and Heather Carlson will discuss possibilities for working together on this.
  2. There was interest in a proof-of-concept integration of Shaomeng Wang's PDBBind database system with the IU web service framework. This would enable workflows to be developed that use data from PDBBind and other databases (such as PubChem and the NIH DTP dataset) with a variety of tools such as docking, statistical analysis and so on. This could be done in a secure framework thus not violating the terms and conditions of the use of PDBBind. It was suggested that Gus Rossania enquire as to whether this would be desirable, and if so connect David Wild and Shaomeng Wang
  3. There were clear connection points between Mookie Baik's VARUNA quantum chemistry database and Heather Carlson's database. Mookie and Heather will follow up on this

Regarding the workshop, we agreed to tabulate the plusses and minuses of two venues (Michigan and Indianapolis) and to aim at an August workshop.

Retrieved from "http://gridfarm007.ucs.indiana.edu/wiki/index.php/Indiana_Michigan_Collaboration"