CCG Chemoinformatics

The CCG offers Chemo-informatics services and training as part of assay and screening and as a tool to track and evaluate your research data.

The principal component of chemo-informatics is MScreen (MScreen Demo). MScreen provides support for tracking compound, siRNA and substance libraries, and offers tools for analyzing and visualizing data from primary, confirmation and dose response screens. IT has a web-based user interface to integrate and consolidate data from different screens.

MScreen also facilitates quality control procedures such as assessments of reproducibility of assay data estimating quality of dose response and other fitted parameters. It provides an intuitive graphical user interface for displaying dose response, primary hits and screening data as well as tracking analog results on structurally-related compounds from confirmed screening hits.

The informatics component also includes an external packaged application (BenchwareHTS from Tripos) for determining structure activity analysis of new leads. Additionally, the web component integrates the Chemaxon suite of applications from structure viewing and searching using existing CCG collections and external compound libraries.

MScreen Demo

The CCG currently has over 160,000 compounds registered in the CCG MScreen database. In addition, it has a 20 million compound external library available for SAR searches that include NCI, PubChem and several commercial vendor collections. The core informatics system is a relational database custom-built in Oracle with Java and PHP bridges to an Apache web server presenting secure but universally available front-end. A presentation at SBS in April 2008 described the MScreen chemoinformatics system which is designed for storage, display, analysis and queries of HTS data in a multi-user environment.

MScreen is available without charge to the academic community. For a live demo of the display and search features of MScreen go to: MScreen Demo

For more information about MScreen please contact Renju Jacob at renjutj [at] umich.edu.

Guides

HTS staff have prepared some guides to assist you with screening: Pre-screen, Primary and confirmation, Dose Response, Post-screen: