Mnova Screen 2D

Mnova Screen 2D is a specialised NMR data processing and analysis plugin from Mestrelab Research, designed for high-throughput, target-observed 2D NMR screening in drug discovery. It processes protein-ligand screening spectra — including 1H-15N, 1H-13C, and 1H-13C/15N dual heteronuclear correlation experiments (HSQC or HMQC) — to identify binding ligands through chemical shift perturbation (CSP) analysis. The tool is aimed at medicinal chemists, analytical chemists, and biochemists working in academic, government, and industrial settings.

Screen 2D complements Mnova Screen, which handles ligand-observed 1D NMR experiments such as STD, T1rho, CPMG, and WaterLogsy. Together, they provide a comprehensive NMR-based screening workflow for fragment-based drug discovery (FBDD) and early-stage lead identification.

Key Features

• Batch processes and analyzes protein-ligand screening spectra across multiple ligands simultaneously, applying consistent processing parameters for reliable, reproducible results.
• Automatically identifies and matches peaks between Reference and Test spectra, calculating the CSP for each individual peak.
• Applies statistical analysis to CSP values, reporting Mean CSP, Max CSP, and CSP Scores to quantify binding interactions.
• Classifies ligands by CSP Scores, correlating score levels with ligand-protein binding affinity to support potency ranking.
• Autocategorises ligands as hits or aggregators based on CSP Scores and user-defined thresholds, streamlining hit identification.

Core Benefits

• Enables high-throughput hit identification through efficient batch processing of large numbers of 2D spectra.
• Delivers significant time savings by processing multiple spectra with uniform parameters, ensuring consistent analytical outcomes.
• Provides high efficiency and accuracy in automated peak picking, matching, and tracking for CSP computation and ligand ranking.
• Includes a dedicated Screen 2D Viewer tool for detailed inspection and manual refinement of results on a peak-by-peak basis.

Workflow and Application

• Supports single-point binding data acquisition from target-observed 2D NMR experiments, making it well-suited for fragment-based drug discovery campaigns.
• Enables both qualitative single-point ligand concentration scoring (Q Score) and supports workflows leading to quantitative binding affinity (KD) determination.
• Facilitates structure-activity relationship (SAR) studies by NMR, starting from compound libraries and progressing through hit identification to lead optimisation.
• Applicable to protein-based fragment screening and lead discovery using two-dimensional NMR spectroscopy.

Mnova Screen 2D is available as version 17.0.0 and runs on Windows, macOS, and multiple Linux distributions including RHEL 8/9/10, Ubuntu 22.04/24.04, Debian 13, and AppImage. It integrates within the broader Mnova platform alongside related products such as Mnova Core, Screen, Binding, and Affinity Screen, providing a unified environment for NMR and mass spectrometry-based screening workflows. A 45-day free trial is available.