A Tool for the Optimization of Compound Mixtures in 1D 1H NMR Ligand Affinity Screens.
NMRmix is a freely available, open-source software solution for the generation of mixtures with minimal peak overlap. NMRmix was written in Python and utilizes the Qt framework with PyQt bindings to build a graphical user interface. NMRmix utilizes a combination of 1D 1H peak lists for each compound and an overlap range to define whether overlaps occur. The overlap scoring function considers the proportion of peaks in a compound that are overlapped as well as the intensity of the peaks. The software has customizable parameters, downloadable peak list data from the BMRB or HMDB, interactive simulated spectra views, graphs of statistics, and an easily useable interface. Additionally, NMRmix outputs regions of interest (ROIs) in a readable format that can be used to automate the analysis of NMR ligand affinity screening data.
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