Mnova Binding

Mnova Binding is a powerful NMR analysis plugin from Mestrelab designed for the quantitative study of target–ligand interactions through Chemical Shift Perturbation (CSP) NMR titrations. It automatically processes 1D and 2D NMR titration spectra, tracks peak movements, generates binding curves, and calculates dissociation constants (Kd) for 1:1 complexes. The tool is aimed at medicinal chemists, biochemists, and analytical chemists working in academic, government, and industrial settings, particularly those involved in fragment-based drug discovery and early-stage drug development.

Mnova Binding is tightly integrated with AFFINImeter for NMR — a third-party platform for advanced binding isotherm analysis — and every license of Mnova Binding includes a free one-year license of AFFINImeter for NMR. This integration enables global analysis of binding isotherms from 2D NMR titrations, access to complex binding models, and advanced algorithms that guarantee convergence while avoiding local minima and assessing parameter uncertainties, goodness of fit, and result reliability.

Key Benefits

• Intuitive workflow supporting both interactive and fully automated analysis of CSP titration experiments.
• Automatic peak tracking, binding curve generation, and fitting to compute the dissociation constant (Kd) for 1:1 complexes.
• Seamless export of binding curves to AFFINImeter for advanced analyses, including global analysis of multiple titration curves and access to a variety of binding models.

Core Features

• Automated peak tracking and binding curve generation: Peaks are tracked automatically across all titration spectra, with manual refinement available when needed. CSP values are computed for each tracked peak and used to generate the corresponding binding curve, ensuring accuracy and efficiency in analyzing binding interactions.
• Automated individual and average Kd calculation: Upon generation of each binding curve, the dissociation constant (Kd) is automatically calculated for every tracked peak. An average Kd is also computed from the full set of individual Kd values, streamlining the determination of binding affinities and delivering consistent, reproducible results.
• Fully automated batch analysis: Multiple titration experiments can be queued by listing them sequentially in a dedicated titration file, with ligand names coded in a separate ligands file. When the automated CSP analysis runs, it generates individual Mnova documents for each titration, named according to the corresponding ligand. This eliminates manual input, reduces errors, and significantly enhances overall workflow productivity.

Workflow and Integration

• Supports both interactive mode and batch processing mode, with dedicated video tutorials and a starting guide available for each.
• Binding curves generated in Mnova Binding are imported directly into AFFINImeter for NMR, enabling global analysis and fitting to complex binding models beyond simple 1:1 interactions.
• AFFINImeter for NMR provides advanced algorithms to assess parameter uncertainties and ensure reliable, high-quality results from NMR titration data.
• Mnova Binding is available for Windows, macOS, and multiple Linux distributions including Debian 13, RHEL 8/9/10, Ubuntu 22.04/24.04, and as an AppImage.
• Related Mestrelab products include Mnova Core for general NMR processing, Mnova Screen and Screen 2D for ligand screening, and Affinity Screen for mass spectrometry-based affinity selection workflows.

Mnova Binding is particularly well-suited for fragment-based drug discovery (FBDD) campaigns, supporting both qualitative and quantitative potency ranking of small molecule binders. A 45-day free trial is available, and the tool is backed by published scientific literature demonstrating its application in fast, efficient fragment-based lead generation and NMR characterization of protein–ligand interactions.