EMUG '98 -- 7 October 1998
Molecular Simulations Inc.
Reaction-based Combinatorial Chemistry
- Daylight Reaction Toolkit for basic chemical reactions
- Diversity Explorer "wraps up" Reaction Toolkit into a more
powerful system: "Steps" of a synthesis, "jobs" for enumerating
products, exporting SD files, etc.
- HTML browser-based interface, "Apache" server
- MSI WebLab Viewer for viewing, entering reactants and reactions
- SGI's version of Sun's Java system
Diversity Analysis: Genetic Algorithm (GA)
- Cerius2 descriptors (approximately 50 are used)
- Cerius2 PCA to reduce diminsionality
- "Coyote" GA (Dr. David Rogers) selects maximally-diverse subsets
based on descriptors
- Coyote GA suggests new Libraries
Daylight Chemical Information Systems, Inc.