PhysChem Suite

The PhysChem Suite is a comprehensive platform for calculating physicochemical properties of organic molecules, supporting quantitative structure-property relationship (QSPR) high-throughput screening and lead optimization. It consists of various prediction modules that deliver high-quality, structure-based calculations.

Key properties that can be predicted include aqueous solubility, boiling point, logD, logP, pKa, and other molecular descriptors. Users can evaluate these predictions with sorting and plotting tools, assess reliability, and investigate structure-property relationships to optimize lead compounds.

Features

• Predict properties for single compounds or large libraries quickly and accurately.
• Utilize a reliability index and literature references to evaluate prediction reliability.
• Visualize substructure contributions with color-mapping and identify favorable compounds using color-coded results.
• Create scatter plots, filter, sort, and rank libraries to identify trends and prioritize compounds.
• Customize predictions with in-house data and expand with third-party models.

Benefits

• Fast and reliable results based on curated experimental data.
• Convenient visualization tools for better insight into molecular properties.
• Customizable environment with the ability to incorporate proprietary data and models.

PhysChem Suite supports various deployment options, including desktop installations and batch processing for high-throughput screening, compatible with Windows and Linux systems. Users can draw or import structures, select properties of interest, and review results efficiently, with options to report findings in PDF format or copy them to other applications.