Comparisons across different research datasets are used to compare predicted values to experimental laboratory results and visualise the relationships between different experimental values
Bio-Rad Laboratories announces the addition of the CompareIt application to version 4.1 of its KnowItAll informatics system. Pharmaceutical researchers can use this tool to visualise and compare numeric data between multiple databases.
Within pharmaceutical research, comparisons are regularly needed across different research datasets in order to compare predicted values to experimental laboratory results and visualise the relationships between different experimental values between datasets.
Using the CompareIt application, users can select any two property fields from multiple databases for comparison.
For example, a researcher might choose to compare Adme response data (eg, blood-brain barrier) to molecular physical property data (eg, polar surface area or logP) or to other Adme response data (eg, human intestinal absorption).
Once the researcher selects the fields to be compared, the CompareIt application generates a scatter-plot diagram of one variable versus the other.
Selecting any point or group of points will immediately display the compounds associated with that record, with an easy pop-up view of all the data associated with the compound.
From this scatter plot comparison, the researcher can visualise trends and segregate data that follows a desired trend from that which does not.
The data input for this application can be either KnowItAll user-generated or reference databases containing experimental data, calculated results, or both.
The CompareIt application is fully integrated with all other applications in the KnowItAll environment, including searching, reporting, and prediction. "The CompareIt application is provides a simple-to-use datamining and data visualization tool for researchers in drug discovery," stated Michelle D'Souza, medicinal chemistry software product manager.
"The innate chemical intelligence, ease of data input, and ease of use of CompareIt put this product in a category by itself".
The CompareIt application is part of Bio-Rad's KnowItAll informatics system, a complete Adme/Tox prediction system which includes what is said to be the largest single collection of pre-built, global prediction modelsa and tools to build models using proprietary user-generated data, powerful validation tools to verify models, and integrated tools for structure drawing, database management, datamining, and reporting.
