BIOINFORMATICS SOLUTIONS

• Calculate Physicochemical Properties

  Calculators & Predictors for LogP, LogD, pK_a, Aqueous Solubility, and more…

  The physicochemical properties of a molecule can help you better understand its likely behavior, support QSPR high-throughput screening (HTS) of libraries, and data-driven lead optimization.

  ACD/PhysChem Suite is made up of a number of prediction modules. It provides high-quality, structure-based calculations of physicochemical properties.

  • Predict aqueous solubility,^* boiling point, logD,^* logP,^* pK_a,^* Sigma, and other molecular descriptors for organic compounds, from structure
  • Evaluate the calculated results with sorting, plotting tools
  • Assess the reliability of predicted physicochemical property values
  • Investigate quantitative structure-property relationships, structure modifications, and/or lead optimization for a target profile
  • Train predictors with experimental data to better reflect novel chemical space
  • Include custom models and in-house prediction algorithms

  ^*Models are trainable with experimental data

• Insights For Data-Driven Decisions

  The Percepta Platform is a portfolio of software applications and a technology ecosystem for predicting and managing physicochemical, ADME/Tox, and other molecular property data.

  With Percepta applications you can predict molecular properties from structure, and train models with experimental data. You can even include custom models created in-house to centrally manage in silico calculations and training sets for distribution so that everyone calculating property data is using up-to-date information.

• NMR Software For Data Analysis And Structure Verification

  The Ultimate NMR Software for Data Interpretation, Structure Characterization & Knowledge Management

  ACD/NMR Workbook Suite is a comprehensive NMR software application. It features a full suite of advanced processing, analysis, and databasing functionalities for 1D and 2D NMR data from all major vendor formats.

  Use NMR Workbook Suite to:

  • Process and analyze NMR data easily with synchronized peak picking and assignment across datasets
  • Reliably verify chemical structures
  • Quantify and analyze mixtures
  • Create comprehensive reports and publication-ready data
  • Share, manage, and store live NMR spectra linked with structures
• Predict NMR Spectra With Confidence

  The Most Accurate 1D and 2D NMR Predictors

  From experimental design to data interpretation, ACD/Labs’ NMR predictors can significantly speed up your workflow. Use ACD/NMR Predictors to:

  • Predict a complete set of 1D and 2D NMR spectra, for ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P nuclei from a chemical structure
  • Calculate chemical shifts and coupling constants in seconds
  • Train the algorithms with in-house data to improve accuracy for novel chemical space
• Generate IUPAC Names From Chemical Structures

  Get Systematic Chemical Names for Structures, and Produce Structures from Names

  ACD/Name generates chemical names according to IUPAC rules, converts chemical names to structures, and easily handles challenging areas of nomenclature.

  • Generate names for organic; biochemical; and some inorganic, organometallic, and polymer structures
  • Convert systematic or trivial names to structures
• Elucidate Complex Structures From Real Data

  Characterize the Best-Fit Structure for Your NMR and MS Data

  ACD/Structure Elucidator Suite is the industry-leading software solution for computer-assisted structure elucidation (CASE). It offers a reliable workflow and accurate results for de novo elucidation of complex organic compound structures.

  Use Structure Elucidator Suite to:

  • Determine structures using NMR and other analytical data
  • Generate all the candidate structures that fit your NMR and MS data
  • Rank the generated structures and identify the most probable one
  • Determine 3D configuration from a 2D structure using NOESY/ROESY data
  • Dereplicate previously identified compounds
  • Search fragment databases or manually define fragments for partially known structures
  • Report the final structure and add SDFiles to the prediction databases
• Deformulate And Identify MS Components

  Gain insight into how faster structural elucidation is possible with integrated mass spectrometry workflows that combine intelligent data analysis, spectral matching, and automation.

• Predict And Assign Fragment Ions

  Model MS fragmentation pathways and align predictions with experimental data to assign fragment ions faster. Streamline spectral interpretation and confirm compound identities with greater confidence.

• Robust Methods With Fewer Injections

  A smarter approach to method selection helps labs reduce guesswork and maintain consistent results. Learn how structured workflows and guided optimization can support confident decisions.

• Mass Spectrometry Software For Spectral Interpretation And Characterization

  One MS Software for All Your Mass Spectral Data Analysis and Management

  ACD/MS Workbook Suite is an all-in-one package for MS data handling.

  • Process MS, LC/MS, and GC/MS data acquired with instruments from any major vendor
  • Auto-annotate peaks and associate them with compound structures
  • Identify unknowns by deconvoluting spectra and searching databases for spectral matches
  • Create easily shareable and searchable spectral databases
• Our Most Advanced MS Toolset For Structure Characterization

  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
• Predict MS Fragments For Your Compound

  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
• Develop Chromatographic Methods Faster With Prediction Software

  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
• Metabolite Identification Software That Makes Decisions Easier

  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