MUG '03 -- 25 - 28 Feb, 2003
Yet Another Enumeration Tool
This talk describes the ongoing challenges of building an enumeration
The current version of the component is written as a C++ class library using
the Daylight reaction Toolkit. Reaction schemes, transformations and reagent
structures are extracted from an Oracle database. A web-based user-interface
assists users in entering transformations, reaction schemes and reagents, and
in inspecting enumerated structures.
- Captures and reuses institutional knowledge about reactions
- Generates correct registration-quality structures for a wide range of
- Runs fast enough to enumerate virtual libraries of reasonable size
- Is easy to integrate into library design tools and ArQule's
proprietary high-throughput synthesis platform (AMAP)
- Secures collaborators IP assets
Daylight Chemical Information Systems, Inc.