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Mnova Binding

Quantitative Analysis of Target-Ligand Interactions by CSP NMR Titrations
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Mnova Binding

Mnova Binding enables quantitative analysis of target–ligand interactions using Chemical Shift Perturbation (CSP) measurements from 1D and 2D NMR titrations. Designed for research environments, it automates peak tracking, binding curves generation and fitting to provide dissociation constants (KD) with robust statistical evaluation across multiple peaks. Users can combine manual and automated tools to refine peak tracking, well-behaved peaks selection, and to validate results reliability. 

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Quick Binding
Insights
Track peaks and generate binding curves automatically, saving hours of manual analysis time
Effortless KD Calculation
Compute accurate dissociation constants (KD) for your titrations with minimal user input
Batch-Mode Efficiency
Set up a series of titrations once and let Mnova process them sequentially without intervention

Features

Automated Peak Tracking and Binding Curve Generation

Mnova Binding automates peak tracking across the titration spectra and allows manual refinement when needed. The figure shows an example of a peak tracked with its corresponding CSP values and the resulting binding curve, demonstrating the accuracy and efficiency of the automated process in analyzing binding interactions.

Automated Individual/Average KD Calculation

The dissociation constant (KD) for each tracked peak is calculated automatically upon generation of the binding curve. This feature also automatically computes the average KD from all the individual peak values.

Fully Automated and Batch Analysis

A series of titrations can be automatically analyzed in batch mode. Input text files—a Ligands file, a Titrations file, and a Peaks file—define the ligands, spectra, and tracked peaks for each dataset. During processing, individual Mnova documents are generated for each titration and named according to the corresponding ligand. This automated workflow minimizes manual input, reduces errors, and improves overall efficiency.

Benefits

Faster NMR Binding Studies: Automation of quantitative target–ligand analysis enables faster progression from raw NMR data to KD results.

Result Reliability: Automation minimizes manual input mistakes, while peak-by-peak KD calculations supported by robust statistical screening enhance result reliability.

Greater Throughput: Batch processing enables scalable analysis, allowing more assays to be handled with no additional effort.

Videos

Mnova Binding Interactive Mode

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Mnova Binding Batch Processing Mode

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Webinars
 

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Fragment-Based Drug Discovery (FBDD) and validation of small molecules binders using NMR has emerged as a powerful method in early-stage drug development. This post explores the general use of analytical techniques and innovative screening software solutions that optimize the process, enabling researchers to identify promising drug candidates with precision.
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Support

Publications

  1. Kusunoki, H., Tanaka, T., Kohno, T., Kimura, H., Hosoda, K., Wakamatsu, K., Hamaguchi, I. NMR characterization of the interaction between Bcl-xL and the BH3-like motif of hepatitis B virus X protein. Biochemical and Biophysical Research Communications 518, 445-450 (2019). https://doi.org/10.1016/j.bbrc.2019.08.036 
  2. Peng, C., Frommlet, A., Perez, M., Cobas, C., Blechschmidt, A., Dominguez, S., Lingel, A. Fast and Efficient Fragment-Based Lead Generation by Fully Automated Processing and Analysis of Ligand-Observed NMR Binding Data. Journal of Medicinal Chemistry 59, 3303-3310 (2016). https://doi.org/10.1021/acs.jmedchem.6b00019 



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