SynSPROUT
Design synthetically accessible ligands
Overview
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The aim of the SynSPROUT project is to generate synthetically accessible ligands by de novo design. This is achieved by applying synthetic constraints during the structure generation process. Skeletons are generated from fragments by using joins which correspond exactly to chemical reactions specified in a user-defined knowledge base. SynSPROUT uses a library of readily available starting materials (monomers) for initial docking and structure generation. |
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Features
- Based on SPROUT Classic
- Aimed to generate synthetically accessible ligands by de novo design
- Generates structures from fragments by joining them via chemical reactions defined in a synthetic knowledge base
- Allows you to customize your own synthetic knowledge base
- Enables you to create your own fragment library
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Provides tools to
- select the chemical reactions (e.g. Suzuki reaction, Wittig reaction, Amide Formation, etc.) applied during the structure generation process
- select the fragments from which the structures are built
Platforms
Supported operating systems:
- Linux
- Mac OS X
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