APPLICATIONS NEWS

Modul-Bio/Maplesoft solution selected for drug discovery

27 May 2008



MBioLIMS has been selected by a European biological institute to manage the data from measurements made by its robotic platform for high-throughput screening of chemical compounds.

The objective was to obtain an LIMS environment that is powerful, simple to use, and quickly implemented. MBioLIMS uses the mathematical computation engine of Maple for data processing and analysis. Maple’s advanced user ergonomics and its simplicity of use, in particular for equation formulation, enable MBioLIMS to implement powerful and easy-to-use automated processing functions rapidly.

The robot platform consists of two Tecan micropipetting robots and two spectrophotometers. It is used for screening of chemical compounds, or more precisely to perform enzymatic tests to identify and classify inhibitory molecules. Large volumes of data are generated by the Tecan reading instruments and stored automatically in the Oracle database of the LIMS. Modul-Bio’s MBioLIMS software is used to manage, process and analyze this data. It is accessible from any PC or Mac connected to the internal network via a web interface using a Java application server.

With MBioLIMS, biological and pharmaceutical institutes have a particularly ergonomic tool for the management of their data. The integration of the Maple computation engine in MBioLIMS provides very easy-to-use automatic processing and analysis functions capable of handling large data volumes. Search functions are also provided. The MBioLIMS query system can interrogate the database: for example, entry of a required percentage inhibition calls up the corresponding molecules, with a 2D display of their chemical structures.

To give a more detailed example, in one of the tests performed, samples of various compounds from chemical libraries are assessed in each well of 96-well plates. The robot adds an enzyme and one or more identical substrates to every well of the plate. A spectrophotometer measures the absorbance values (directly proportional to the quantity of one of the products formed) over time. Kinetics based on eight measurements per well are obtained: 32,000 measurements are recorded every day and analysed in a few minutes. The purpose of these analyses is rapid identification of chemical structures with an inhibitory effect on a biological activity, and the time savings and efficacy gains generated by MBioLIMS are considerable.

For each plate MBioLIMS automatically supplies an overview with the results of each sample. Maple automatically calculates the linear regression line with the slope value for each sample. The well is displayed with a pink colour, the intensity of which depends on the slope. The slope is then used to calculate the percentage inhibition.

Many other analyses are also available and can be extended and adapted easily with Maple. They include the plotting of IC50 curves for determining the concentration of a sample with half the maximum activity (point on the curve where the second derivative is zero), noise elimination, and determination of the Z factor.

With Maple, researchers can easily verify their formulas and equations, however complex, before they are rolled out in the MBioLIMS application. This flexibility saves valuable time in the design of new analyses or the adaptation of existing calculations and helps to find still more effective drugs still more rapidly.

Related internet links

Maplesoft
Modul-Bio