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

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.

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

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

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

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

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

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