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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