Tox Suite

Tox Suite™ is a comprehensive software solution designed to predict toxicity endpoints and calculate safety parameters for drug candidates. It offers high-quality, structure-based calculations that aid in early in silico toxicity screening, helping to reduce attrition rates of molecular entities unlikely to succeed as drug candidates. This software supports the direction of new compound synthesis and focuses animal testing requirements.

The suite includes various prediction modules that provide insightful calculations of toxicity based on molecular structure. Key predictions include acute toxicity, aquatic toxicity, endocrine disruption, mutagenicity, adverse organ effects, hERG inhibition, and irritation. Additionally, it calculates physicochemical properties such as logP, logD, pKa, and aqueous solubility.

Features

• Predicts toxicity endpoints for single compounds or large libraries.
• Utilizes curated databases of experimental data for accurate predictions.
• Includes a reliability index and displays similar structures with literature references.
• Offers visualization tools for substructure contributions using color-mapping.
• Allows customization with in-house data and third-party models.

Benefits

• Fast and reliable results for toxicity predictions.
• Convenient visualization of compound properties and trends.
• Customizable with experimental data to enhance prediction accuracy.
• Expandable to include third-party models for comprehensive data analysis.

Users can draw or import structures, select properties of interest, and review results quickly. The software supports various input formats, including SMILES strings and InChI codes. It also allows users to train prediction models with experimental data to better reflect novel chemical spaces.

Tox Suite™ provides deployment options for desktop, batch processing, and browser-based applications, ensuring flexibility and integration with existing workflows. It supports batch calculations for large compound libraries and integrates with tools like Pipeline Pilot and KNIME.