Mnova Screen

Mnova Screen is an automatic analysis tool for ligand screening NMR data, developed by Mestrelab Research. It is a simple, efficient solution with flexible analysis and reporting features, trusted by top pharmaceutical companies. The tool is designed for medicinal chemists, analytical chemists, and biochemists working in ligand screening and fragment-based drug discovery (FBDD) workflows.

Mnova Screen handles data from a wide variety of screening experiments, including 1H and 19F nuclei, single compounds or mixtures, with or without reference spectra, and multiple spectra types such as STD, wLOGSY, T1ρ, and CPMG. It supports raw or processed spectral data from major vendors including Bruker, Varian/Agilent, JEOL, and JCAMP formats.

Key Benefits

• Supports STD, wLOGSY, T1rho, and CPMG screening experiments.
• Uses pattern recognition algorithms to analyze and map experimental data.
• Applies deconvolution to effectively pick peaks, even for weak signals.
• Includes a results viewer for detailed inspection of analysis performed.
• Results can be exported in various formats for easy handling in other software packages.
• Includes Mix Design, a tool that assists in designing optimized mixtures from compound libraries.

Redesigned Interface and Screen DB

• Screen 2.0 introduces a redesigned interface that enhances user experience and simplifies result analysis.
• Features the new Screen DB, a structured database for saving and organizing all screening results, creating a valuable knowledge resource.
• Users can compare current results with past screening experiments, review experimental history, and streamline future workflows for increased efficiency.

Mix Design

• Mix Design is an auxiliary feature used to design mixtures of compounds with minimal overlap in their NMR signals.
• It is common practice to pool 6–10 compounds together for 1H experiments, or 20–40 compounds for 19F experiments, to reduce measurement time and the amount of target protein required.
• Minimal peak overlap is critical for deconvoluting mixtures and reliably identifying hits, which Mix Design is specifically designed to achieve.

Handling All Kinds of Screening Data

• Supports 1H or 19F screening experiments.
• Handles single compounds or mixtures.
• Works with or without reference spectra.
• Accommodates single or multiple types of spectra including STD, T1ρ, wLOGSY, and CPMG.
• Supports use of Blank, with Protein, and with Protein and Inhibitor experimental setups.
• Provides automatic hit specificity detection based on results from Protein and Inhibitor experiments.
• Accepts raw or processed data from Bruker, Varian/Agilent, JEOL, JCAMP, and other vendors.

Data Organization for Batch Processing

• Uses a Master Data File to organize screening data in the correct format for batch processing.
• Automatically identifies mixture and screen data for each sample and recognizes their type.
• Finds and associates reference spectra with mixture data.
• Supports reading of Bruker FBS output (master data file) for seamless data input exchange.
• A Master Data File (JSON) can be generated automatically when using Fragment-Based Screening (FBS), streamlining raw data import.
• Mestrelab can assist with custom scripts to reorganize data as needed.

19F Automatic Hit Detection Based on Intensity Changes

• Detects hits in 19F screening using CPMG experiments by comparing ligands blank, ligands with protein, and ligands with protein and inhibitor.
• Blue (Specific hits): CPMG intensity decreases from blank to with-protein condition, with recovery when inhibitor is added.
• Green (Non-specific hits): CPMG intensity decreases from blank to with-protein condition, with no significant recovery upon inhibitor addition.
• Yellow (Present): No significant intensity decrease observed from blank to with-protein condition.
• Red (Missing): Peaks not matched in the blank condition.

What's New in Mnova Screen 2.0

• Redesigned user interface for an enhanced user experience.
• Introduction of Screen DB for organizing and storing all screening results in a structured database.
• New Fragment Viewer for detailed review of fragment screening results.
• Resume function to recover stopped or interrupted executions.
• Launch of Mix Design 1.0 for optimized mixture design with minimal NMR signal overlap.
• 19F Screening now supported using a peak list as a reference.
• New statistic parameters including median and maximal values for more accurate status determination.
• Improved execution speed for faster screening processes.

Mnova Screen is available as a plugin for Mnova Core and is complemented by related tools including Screen 2D for protein-observed 2D NMR batch processing, Binding for chemical shift perturbation analysis, and Affinity Screen for affinity selection mass spectrometry. The software supports deployment on Windows, macOS, and multiple Linux distributions including Debian, RHEL, and Ubuntu. A 45-day free trial is available for evaluation.