Chemo-Informatics

Location

The CCG Chemo-Informatics team is located in the Life Sciences Institute, Room 3358, 210 Washtenaw Ave., Ann Arbor, MI 48109-2216.

The principal component of Chemo-Informatics is MScreen. MScreen provides support for tracking substance and compounds libraries and offers tools for analyzing and visualizing data from primary and dose response screens. It has a web based user interface to integrate and consolidate data from different types of screens.

It also facilitates quality control procedures such as assessments of reproducibility of assay data, estimating quality of IC50 and other fitted parameters and much more. It provides an intuitive graphical user interface for displaying dose responses of primary hits and screening data of second-generation libraries of structurally related compounds from around a confirmed hit.

The informatics component also includes external packaged application (BenchwareHTS^TM from Tripos Inc.; PDF) for determining structure activity relationship analysis of new leads. Additionally, the web component integrates the Chemaxon® suite of applications for structure viewing and searching against real and virtual compound libraries that exceed 2 million distinct compounds.

M-Screen ChemInformatics System

Log In to M-Screen

The CCG currently has over 56,000 compounds registered in the CCG M-Screen database. In addition, it has a 10 million compound virtual library available for SAR searches that includes NCI, PubChem and few commercial vendor libraries like Chembridge, ChemDiv, Maybridge etc.

The core informatics system is a relational database custom-built in Oracle with Java and PHP bridges to an Apache web server presenting a secure but universally available front-end. A presentation at SBS April 2008 described the MScreen chemoinfornatics system which is designed for storage, display, analysis, and queries of high throughput screening data in a multi-user environment. Download a PDF of the poster from that presentation here.
MScreen Poster

Download a quick reference guide for help with frequently requested CCG database searches.

M-Screen Demo Available

The CCG is now making MScreen
free available to the academic community. For a live demo of the display and search features of MScreen, sign up for a free guest login at this link:
M-Screen Demo

For more information about M-Screen please contact Renju Jacob at renjutj@umich.edu.

Other Resources

For information about Medicinal Chemistry's new Core Synthesis
Laboratory, go to Medicinal Chemistry.