Estimate structural complexity
TopoPlex is prefect for those who wish to rank their molecules based on their synthetic accessibility
TopoPlex is a software tool for estimating molecular structure complexity based on a user-provided starting material database.
The structural complexity analysis performed by TopoPlex provides a rapid and effective ranking technique which can be used for estimating synthetic accessibility, or for elimination of structures with unfeasible molecular motifs.
The method is based upon the common assumption that a structure has low structural complexity (drug-like properties) if it contains chain and ring structural motifs (patterns) which frequently occur in existing drugs or commercially available starting materials (existing drugs).
Chain and ring patterns of an input structure are enumerated as demonstrated.
What’s in the box
- Is an easy-to-use command line tool
- Has a web interface for submitting your molecules and visually reviewing the results
- Ranks molecules according to their ease of synthesis
- In the web interface, the established synthetic routes are displayed along with the quality of the synthetic routes from the individual starting materials
- Enables you to create your own database of available starting materials
- Allows you to customize your own reaction knowledge base
- Loads the input molecules in MDL Molfile format
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You need a high-performing, reliable and easy-to-use software solution to speed up your next big scientific breakthrough. Getting the right solution is integral to advance your research and workflow.