Torx® Design
Enhance molecule design by accessing all key project information
Sketch and share new molecule ideas in your custom information-rich design environment
Make informed design decisions
Torx Design provides an environment to lay out key data to make informed decisions around molecule design.
- Sketch designs using input from critical physico-chemical and 3D pose information
- Covalent docking enables more projects to benefit from integrated 3D pose generation
- Fully configure your design environment using customizable plug-ins
- Integrate seamlessly with Torx Make, Torx Test and Torx Analyze modules
- Integrate with CAS SciFindern for easy view of synthetic feasibility, reagent availability and patentability issues
- Connect to and transfer information from FlareTM or third-party tools using simple API
Sketch designs using input from critical physico-chemical and 3D pose information
A collaborative approach to design
Connect medicinal and computational chemists through a single platform, to enhance cross-team cooperation and accelerate the design of new small molecules.
- Share designs and associated information through a single application
- Collaborate with coworkers in live shared sessions
- Communicate with colleagues using likes, tags and comments as new molecules are created
- View designs in the context of the whole project, alongside physico-chemical predictions and 3D poses
- Gain valuable insight from synthetic chemists ahead of review meetings
- Transfer designs approved for synthesis seamlessly into Torx Make
Review and feedback on designs in real-time
Flare integration
Torx offers an out-of-the-box integration allowing Flare users to fetch compounds, proteins and reference ligands to perform experiments such as docking and Free Energy Perturbation (FEP). Generated molecules and related data can then be sent instantly back to Torx, enabling the project team to make more informed decisions.
- Easy connection through the Torx tab in Flare
- Fetch design ideas from Torx into Flare using the API extension
- Carry out automated hit expansion to generate close analogue ideas
- Triage candidates using Flare FEP binding predictions
- Send FEP results back to Torx in real-time to view immediately by your team
Seamless sharing of molecule data between Torx and Flare
Covalent docking
The LeadFinder algorithm in Torx has been expanded to include covalent docking as a standard feature, to support the increasing need to assess candidate covalent binders in silico.
- Define nucleophilic residue on target protein
- Covalently dock molecules in Torx
- Docking results can be compared directly in Torx in conjunction with physico-chemical properties and other key data points
- Flare users can connect seamlessly for further interpretation using the dedicated Torx tab and API
- Improved handling of stereocenters when growing a molecule
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Label on molecule cards indicates when a molecule has a 3D pose
Covalent docking in Torx Design