Design Hub is Chemaxon’s collaborative cloud-based platform for managing DMTA workflows. We are happy to announce the integration of features from our Reactor tool, bringing further capabilities into your drug discovery workflow.
Users can now enumerate compounds by selecting reactions from our built-in library of transformations. Key library formation reactions such as C-C cross couplings, N-arylation, acylation, and sulfonylation, and azide cycloadditions are included, among many more. Each of these are annotated with reaction rules for selectivity, reactivity, and exclusivity to avoid compounds that are unlikely to be synthesizable by the defined transformation.
This reaction based enumeration complements the existing Markush based enumeration, allowing users to quickly generate candidate compounds and then use Design Hub’s compound calculation and prediction tools to help guide decision making.
Key features:
- Integrated reaction library: select from a variety of transformation reactions
- Annotation with reaction rules: ensure selectivity, reactivity, and exclusivity
- Enhanced enumeration: combines reaction-based and Markush enumeration
Figure 1. List of reactions and reaction details within Design Hub’s Reaction Enumeration tool.
Current Design Hub users can access Reaction Enumeration through the “New” button in the toolbar.
Walkthrough
For a detailed walkthrough of Reaction Enumeration within Design Hub, watch our video below. You will learn to add compounds to Design Sets, and explore the new range of actions available in Design Hub.
Learn more about Design Hub features and explore how it can extend the capabilities of your drug discovery workflow, visit our comprehensive resources page here: