Mnova Screen can handle all data from the following screening experiments:

• ¹H or ¹⁹F
•  Single compounds or mixtures
•  With or without reference spectra
•  Single or multiple types of spectra (STD, T1ρ, wLOGSY, CPMG)
•  Use of Blank, w/ Protein, & w/ Protein+ Inhibitors
•  Automatic hit specificity detection based on results of Protein + Inhibitor experiments

The spectral data can be raw or processed data from various vendors (Bruker, Varian/Agilent, JEOL, JCAMP etc.)

Data organization is critical for batch processing. Mnova Screen needs to:
— find the mixture/screen data for each sample, and recognize their type correctly
— find the reference spectra and associate with the mixture data properly

Screen uses a Master Data File that brings together all necessary information in the right format. Mestrelab often writes customized scripts to re-organize customers’ data and will be happy to assist your company in this. If you are using FBS, a Master Data File (JSON format) for Screen can now be generated automatically, making the import of raw data effortless.

Example of hit detection in a ¹⁹F Screen using CPMG experiments: ligands blank (1), ligands with protein (2), and ligands with protein and inhibitor (3).

• Blue: Specific hits—CPMG intensity decreases from (1) to (2), with recovery from (2) to (3).
• Green: Non-specific hits—CPMG intensity decreases from (1) to (2), with no significant recovery from (2) to (3).
• Yellow: Present—no significant intensity decrease from (1) to (2).
• Red: Missing—peaks not matched in (1).