Developing and Promoting Chemotypic Methodologies
Pannanugget was formed in the interest of developing and promoting chemotypic methodologies. Meqi II is a highly-annotated template-based programming environment that puts the discovery and computation of the relevant chemotypic indices in the hands of the chemometrician.
Computing a desired suite of indices in this Windows-based programming environment basically involves three steps entailing three files. You specify the appropriate Meqi II Programming Template options, save the template as a CSV command file, and run the Meqi executable. The image in the upper-left corner of this page is an example of a programming template for computing the frameworks, ring systems, linkers and side-chains discussed in Bemis and Murcko (J.Med.Chem, 39(1996)2887). Your program, the CSV command file, is accessible to your proprietary softwarve via a simple call to the Meqi II executable. The following downloads should get you up and running.
Meqi II: A Template-Based Programming Environment for Computing Chemotypic Indices - a poster that briefly introduces the notion of a chemotypic index, presents the basic programming template and closes with a few simple, but illustrative applications of some typical indices. (Last updated 8/17/2006)
Learning to Run Meqi and MeqiLite - A zip file containing the basic Meqi II programming template, a freeware licensing agreement to MeqiLite along with the executable (a fully function version of the Meqi executable operable on files with up to 5000 structures), and instructions on running Meqi. Running the examples requires the Meqi Data Sets download. (Last updated 8/27/2007)
The Meqi Data Sets - A zip file of small, but diverse and illustrative data sets taken from public sources that are used throughout the examples discussed in these downloads. (Last updated 8/17/2006)
Our Introduction to the MeqiSuite Indices provides a first look at chemotypic analysis that defines, illustrates and suggestively applyies a number of different chemotypic indices in typical drug-discovery contexts. These indices can be computed using the preprogrammed Meqi template MeqiSuite. This template computes 62 command indices and 4 hierarchical orderings for general use. (Last updated 8/23/2007)
The Meqi II Programming Template and Its Underlying Chemotypic Concepts reviews the use of chemotypes in pharmaceutical discovery, presents the underlying concepts, and describes a template-based programming language for specifying and computing them. (Last updated 8/20/2007)
The Meqi programming templates contain a simple Excel macro for saving the programming template as a CSV file. If your firewall prevents you from downloading a file containing an Excel macro, please contact us to work out another arrangement.
Last updated August 17, 2007