Prediction

Toxophores

Confident predictions that are fully explainable.

Predict toxic liabilities using Machine Learning (ML) models that are fully explainable.

Book A Demo
Download Overview

A module within the MCPairs platform.

Predict Toxicity

How Toxophores Works

Prediction in four steps

Input Compound

Submit a compound for prediction.

Choose Models

Select/deselect models you wish to screen against.

View Results

View your results in Quick or Detailed view.

Export Results

Export results and continue your workflow in MCPairs.

Explore Toxophores

Prediction at your fingertips

Use our binding heatmap to design your way out of off-target activity. Highlight the good and bad parts of the molecule to focus design.

See the original features and data to understand the predicition.

In and out of domain is clearly shown.

PowerPoint export to share with colleagues.

Pharmacophores Software

Why use Toxophores?

Key Benefits

Fully Explainable

Uses Machine Learning (ML) models that are fully explainable.

In-depth Understanding

Highlight potential pitfalls in lead identification and/or lead optimisation.

Confidence

Output from two models provides higher confidence and links to the original compounds and data.

Web-based Access

Access Toxophores through MCPairs Online —no software installation required.

Uses Machine Learning (ML) models that are fully explainable.

Highlight potential pitfalls in lead identification and/or lead optimisation.

Output from two models provides higher confidence and links to the original compounds and data.

Access Toxophores through MCPairs Online —no software installation required.

See Toxophores in action

Book a demo and discover how Toxophores can save you time and money.