Bioinformatics Solutions

  1. Our Most Advanced MS Toolset For Structure Characterization 6/11/2026

    Characterize Samples and Identify Unknown Components

    Do you often need to identify unknown compounds from complex samples? ACD/MS Structure ID Suite offers a simple, replicable workflow for generating and narrowing down structural candidates.

    • Deconvolute complex LC/MS and GC/MS data into individual component traces
    • Search proprietary and commercial databases for spectral matches
    • Search PubChem for accurate-mass and molecular-formula matches
    • Narrow down candidate structures by retention time and fragment include/exclude lists
  2. Predict MS Fragments For Your Compound 6/11/2026

    Rules-Based Fragment Prediction for Mass Spectrometry

    ACD/MS Fragmenter helps you predict mass spectral fragmentation in seconds. Have more confidence in your compound IDs, learn about fragmentation mechanisms, and publish your results easily.

    It’s as simple as this:

    • Draw your compound
    • Select the ionization polarity and fragmentation options
    • View its fragmentation tree
  3. Develop Chromatographic Methods Faster With Prediction Software 6/11/2026

    Your Method Development Toolbox

    ACD/Method Selection Suite is your software assistant for LC and GC method development. When you want to develop methods using Quality by Design (QbD) principles, and make every experiment count, reach for Method Selection Suite to:

    • Choose your starting conditions and columns
    • Simulate separations under new conditions
    • Optimize your chromatography with 1D, 2D, or 3D models
    • Predict the retention times of new compounds
    • Database successful methods for future use
  4. Metabolite Identification Software That Makes Decisions Easier 6/11/2026

    Understand Your Biotransformation Data

    MetaSense helps you make sense of all your metabolite identification (MetID) data. Move beyond complex workflows that have you flipping back and forth between a dozen programs.

    With a single interface for prediction, data analysis, and knowledge dashboards, make data-driven decisions swiftly.

    • Collect all your MetID data and view it in one place
    • Auto-generate biotransformation maps and kinetic plots
    • Click between interactively linked maps and plots to see your data at any depth
    • Reprocess data directly from MetaSense
    • Draw conclusions about a drug candidate’s metabolism and viability
  5. Enterprise Decision Support Software For Product Development 6/3/2026

    The Only Software That Brings Together All of Your Team’s Process and Analytical Data in One Place

    The future of science is collaborative

    Modern pharmaceutical and chemical development teams must share information between many scientists, who are often spread across many locations, using different instruments.

    Your data should be useful

    More sources of data mean more spreadsheets, incompatible files, and time spent tracking down results. Information becomes siloed and data management gets in the way of research.

    Make your data work for you with Luminata

    Luminata lets your team store, search, map, process, and reuse all your chemical, analytical, and process data in one application. Streamline your chemical and pharmaceutical development with Luminata’s digital environment.

  6. Streamline High Throughput Experimentation And Process Development 6/3/2026

    Software for Automated, Digitalized Experimentation

    Katalyst D2D® (Design-to-Decide) provides integrated experiment design, planning, execution, and analysis for high-throughput synthesis, process optimization, and preformulation studies. It helps scientists execute experiments more efficiently and connect data with decisions across the design-make-test-analyze (DMTA) cycle.

  7. Assess the Safety Profile Of Pharmaceutical Impurities 6/3/2026

    Predict Genotoxic & Carcinogenic Endpoints to Meet ICH M7(R2) Guidelines

    ACD/Impurity Profiling Suite predicts a variety of toxicological endpoints to help you assess the genotoxic and carcinogenic potential of impurities and degradants. Developed through a collaborative agreement with the US Food and Drug Administration (FDA), the software can be used as part of your ICH M7(R2) workflow—to help prepare regulatory submissions and remain compliant.

    • Determine the ICH M7(R2) classification for impurities and degradants
    • Predict 21 toxicological endpoints from structure; for mechanisms of hazardous activity including:
      • Mutagenicity (AMES test and other procaryote and eucaryote test systems)
      • Clastogenicity
      • Other DNA damage
      • Carcinogenicity
      • Endocrine disruption mechanisms
    • Identify potentially hazardous structural fragments responsible for carcinogenic and genotoxic activity
    • Gain insight into the possible mechanisms of toxic effects
    • Assess the reliability of predictions
  8. Software For Efficient, Comprehensive Metabolite Identification 6/3/2026

    Accelerate metabolite identification with integrated analytics, predictive modeling, and automated data extraction. Visualize pathways, kinetics, and spectra in one place to improve confidence.

  9. Streamline Experiments From Design To Decide 6/3/2026

    Gain insight into how a connected approach to experimental design and data management helps reduce errors, accelerate iteration cycles, and unlock deeper insights.

  10. Assess The Safety Of Pharmaceutical Impurities In Silico 6/3/2026

    Advance impurity risk assessment with predictive modeling that clarifies toxicity mechanisms, strengthens regulatory arguments, and reduces experimental burden—helping teams make confident decisions.