PhysChem Suite™: Calculate Physicochemical Properties
Calculators & Predictors for LogP, LogD, pKa, 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,* pKa,* 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
Benefits
Everything You Need in a Physicochemical Property Calculator
Easy to Use
- Simply draw your structure for predictions. PhysChem Suite makes predicting physicochemical properties easy for everyone—medicinal, synthetic, and research chemists, and others
- Train the models code-free. No need to be a software engineer, programmer, or computational chemist to improve prediction accuracy for novel chemical space.
Fast, Accurate, Reliable Results
- Quickly calculate properties for single compounds or tens of thousands
- Predictions are based on carefully curated databases of experimental data
- Easily evaluate the reliability of results with a reliability index, a display of similar structures in the database, and literature references for the original experimental data
Convenient Visualization
- Visualize the substructure/atomic contributions to a property value with color-mapping on the structure
- Quickly identify favorable and unfavorable compounds in a library with user-defined color-coding of results in the spreadsheet
Deeper Insights
- Identify trends and prioritize compounds easily with tools to create scatter plots, browse, filter, sort, and rank libraries
- Make decisions confidently with a complete property profile of each molecule in one place
Customizable with In-House Data
- Get the accuracy of in-house models from a commercial product. Use your own experimental data to expand the applicability domain of trainable modules.
Expandable to Third-Party Models
- Create a single environment for predicted data by including third-party and in-house models
- Use reliable results from PhysChem Suite to model more complex behaviors
How It Works
Predict in Seconds with PhysChem Suite
- Draw/import your structure
- Select the property of interest
- Review results and make decisions
- Report to PDF or copy/paste
Product Features
Physicochemical Property Calculator Features
- General Features
- Property-Based Structure Modification and Lead Optimization
- Aqueous Solubility
- Boiling Point/Vapor Pressure
- LogP
- LogD
- pKa
- Additional pKa GALAS Model Features
- Sigma
- Other Molecular Descriptors
Deployment/Integration Options
Choose the Deployment Option That Works for You
Desktop/Thick Client
Install ACD/PhysChem Suite on individual computers to access the thick client which provides a full graphical user interface and access to algorithm training tools for trainable modules.
Batch
Perform high-throughput screening (HTS) of hundreds of thousands of compounds with minimal user intervention. Batch deployment is compatible with Microsoft Windows and Linux operating systems (OS). Plug-in to corporate intranets or workflow tools such as Pipeline Pilot.
Percepta Portal/Thin Client
Use a browser-based application to predict physicochemical properties. KNIME integration components are available. Host on your corporate intranet or the cloud. Available for Linux and Windows OS.
More Reasons to Use PhysChem Suite
Trainable Calculators of Physicochemical Properties
Use curated experimental data to expand the training database and the applicability domain of trainable models.
The GALAS algorithm can be trained even if you aren’t a computational chemist or software engineer.
AI-Powered Solvent Selection*
Simplify decision-making, reduce trial and error, accelerate workflows, and explore sustainable solvent options with Solvent Recommender.
Developed by Covestro, this graph neural network-based AI tool delivers fast, reliable solvent recommendations across 78 commonly used solvents worldwide.
* Available as an optional add-on module to PhysChem Suite via Percepta Portal.