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Project Background
- Initial project goal was to replace existing program for in silico enumeration of combinatorial chemistry products -- "virtual libraries."
- Existing program lets users input multiple reaction steps, combining these with optional substructure filtering steps.
- Existing program has a Visual Basic front end for connecting these steps and for defining reaction transforms. The enumeration engine is an in-house program running on a dedicated server.
- New software has web front end, uses Daylight toolkit, and is more modular.
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